Clas Persson

Top five most cited articles:

• Electronic and optical properties of Cu₂ZnSnS₄ and Cu₂ZnSnSe₄, C. Persson, J. Appl. Phys. 107, 053710 (2010). 
• n-type doping of CuInSe₂and CuGaSe₂,C. Persson, Y.-J. Zhao, S. Lany, and A. Zunger,  Phys. Rev. B. 72, 035211 (2005). 
• Relativistic band structure calculation of cubic and hexagonal SiC polytypes, C. Persson and U. Lindefelt, J. Appl. Phys, 82, 5496 (1997). 
• Anomalous grain boundary physics in polycrystalline CuInSe₂, C. Persson and A. Zunger, Phys. Rev. Lett. 91, 266401 (2003). 
• Strong valence-band offset bowing of ZnO_1-xS_x enhances p-type nitrogen doping of ZnO-like alloys, C. Persson, C. Platzer-Björkman, J. Malmström, T.Törndahl, and M. Edoff,  Phys. Rev. Lett. 97, 146403 (2006).

Five recent articles:

• IRVSP: to obtain irreducible representations of electronic states in the VASP, J. Gao, Q. Wu, C. Persson, and Z. Wang, Comput. Phys. Commun. 261, 107760 (2021) .
• Chemical stability of Ca3Co(4-x)O(9-d)/CaMnO(3-d) p-n junction for oxide based thermoelectric generators, A. E. Gunnaes, R. Tofan, K. Berland, S. Gorantla, T. A. Storaas, T. D. Dessisa, M. Schrade, C. Persson, M.-A. Einarsrud, K. Wiik, T. Norby, N. Kanas, RCS Adv. 10, 5026 (2020).
• Carrier-mediated ferromagnetism in two-dimensional PtS2, K. Iordanidou, M. Houssa, and C. Persson, RCS Adv. 10, 952 (2020).
• Wide-gap (Ag,Cu)(In,Ga)Se2 solar cells with different buffer materials - A path to a better heterojunction, J. Keller, K. V. Sopiha, O. Stolt, L. Stolt, C. Persson, J. J. S. Scragg, T. Torndahl and M. Edoff, Prog. Photovoltaics 28, 237 (2020).
• Full-spectrum high resolution modeling of the dielectric function of water, J. Fiedler, M. Boström, C. Persson, I. Brevik, R. Corkery,S. Y. Buhmann, and D. Parsons,J. Phys. Chem. B, 124, 3103 (2020).

• Aboulfadl, Hisham; Sopiha, Kostiantyn; Keller, J; Larsen, J; Scragg, Jonathan; Persson, Clas; Thuvander, Mattias & Edoff, Marika (2021). Alkali dispersion in (Ag,Cu)(In,Ga)Se2 thin film solar cells – Insight from theory and experiment. ACS Applied Materials & Interfaces.  ISSN 1944-8244.  13(6), s 7188- 7199 . doi: 10.1021/acsami.0c20539
• Boström, Mathias; Esteso, Victoria; Fiedler, Johannes; Brevik, Iver Håkon; Persson, Clas; Buhmann, Stefan Yoshi; Carretero-Palacios, Sol; Parsons, Drew F. & Corkery, Robert W. (2021). Self-preserving ice layers on CO2 clathrate particles: Implications for Enceladus, Pluto, and similar ocean worlds. Astronomy and Astrophysics (A & A).  ISSN 0004-6361.  650 . doi: 10.1051/0004-6361/202040181
• Gao, J; Wu, Q; Persson, Clas & Wang, Z (2021). IRVSP: to obtain irreducible representations of electronic states in the VASP. Computer Physics Communications.  ISSN 0010-4655.  261 . doi: 10.1016/j.cpc.2020.107760
• Huang, D; Ding, L; Xue, Y; Guo, J¨; Zhao, Y.J & Persson, Clas (2021). Interface of Sn-doped AgAlTe2 and LiInTe2: A theoretical model of tandem intermediate band absorber. Applied Physics Letters.  ISSN 0003-6951.  118(4) . doi: 10.1063/5.0034852
• Iordanidou, Konstantina & Persson, Clas (2021). Optoelectronic properties of coexisting InGaZnO4 structures. Materials Science in Semiconductor Processing.  ISSN 1369-8001.  121 . doi: 10.1016/j.mssp.2020.105297 Full text in Research Archive.
• Gunnæs, Anette Eleonora; Tofan, Raluca; Berland, Kristian; Gorantla, Sandeep Madhukar; Storaas, Thomas Aarflot; Desissa, Temesgen Debelo; Schrade, Matthias; Persson, Clas; Einarsrud, Mari-Ann; Wiik, Kjell; Norby, Truls Eivind & Kanas, Nikola (2020). Chemical stability of Ca3Co4−xO9+δ/CaMnO3−δ p–n junction for oxide-based thermoelectric generators. RSC Advances.  ISSN 2046-2069.  10(9), s 5026- 5031 . doi: 10.1039/c9ra07159h Full text in Research Archive. Show summary

  An all-oxide thermoelectric generator for high-temperature operation depends on a low electrical resistance of the direct p–n junction. Ca3Co4−xO9+δ and CaMnO3−δ exhibit p-type and n-type electronic conductivity, respectively, and the interface between these compounds is the material system investigated here. The effect of heat treatment (at 900 °C for 10 h in air) on the phase and element distribution within this p–n junction was characterized using advanced transmission electron microscopy combined with X-ray diffraction. The heat treatment resulted in counter diffusion of Ca, Mn and Co cations across the junction, and subsequent formation of a Ca3Co1+yMn1−yO6 interlayer, in addition to precipitation of Co-oxide, and accompanying diffusion and redistribution of Ca across the junction. The Co/Mn ratio in Ca3Co1+yMn1−yO6 varies and is close to 1 (y = 0) at the Ca3Co1+yMn1−yO6–CaMnO3−δ boundary. The existence of a wide homogeneity range of 0 ≤ y ≤ 1 for Ca3Co1+yMn1−yO6 is corroborated with density functional theory (DFT) calculations showing a small negative mixing energy in the whole range.

• Esteso, V.; Carretero-Palacios, S.; MacDowell, L. G.; Fiedler, Johannes; Parsons, D. F.; Spallek, F.; Miguez, H.; Persson, Clas; Buhmann, S. Y.; Brevik, Iver Håkon & Boström, Mathias (2020). Premelting of ice adsorbed on a rock surface. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  22, s 11362- 11373 . doi: 10.1039/c9cp06836h Show summary

  Considering ice-premelting on a quartz rock surface (i.e. silica) we calculate the Lifshitz excess pressures on a four layer system with rock-ice-water-air. Our calculations give excess pressures across (1) ice layer, (2) water layer, and (3) ice-water interface for different ice and water thicknesses. We analyse equilibrium conditions where the different excess pressures take zero value, stabilised in part by repulsive Lifshitz interactions. In contrast to previous investigations which considered varying thickness of only one layer (ice or water), here we present theory allowing for simultaneous variation of both layer thicknesses for a given total thickness of ice and water, this allows multiple alternative equilibrium solutions. Consequently, the final state of a system will depend on initial conditions and may explain variation of experimental measurements of the thicknesses of water and ice layers.

• Fiedler, Johannes; Berland, Kristian; Spallek, F.; Brevik, Iver Håkon; Persson, Clas; Buhmann, S. Y. & Boström, Mathias (2020). Nontrivial retardation effects in dispersion forces: From anomalous distance dependence to novel traps. Physical review B (PRB).  ISSN 2469-9950.  101(23) . doi: 10.1103/PhysRevB.101.235424 Show summary

  In the study of dispersion forces, nonretarded, retarded, and thermal asymptotes with their distinct scaling laws are regarded as cornerstone results governing interactions at different separations. Here, we show that when particles interact in a medium, the influence of retardation is qualitatively different, making it necessary to consider the nonmonotonous potential in full. We discuss different regimes for several cases and find an anomalous behavior of the retarded asymptote. It can change sign and lead to a trapping potential.

• Fiedler, Johannes; Boström, Mathias; Persson, Clas; Brevik, Iver Håkon; Corkery, R.; Buhmann, S. Y. & Parsons, D. F. (2020). Full-Spectrum High-Resolution Modeling of the Dielectric Function of Water. Journal of Physical Chemistry B.  ISSN 1520-6106.  124, s 3103- 3113 . doi: 10.1021/acs.jpcb.0c00410
• Fiedler, Johannes; Persson, Clas & Buhmann, Stefan Yoshi (2020). Spectroscopy on nanoparticles without light. Physical Review Applied.  ISSN 2331-7019.  13, s 014025 . doi: 10.1103/PhysRevApplied.13.014025 Full text in Research Archive.
• Grini, Sigbjørn; Aboulfadl, Hisham; Ross, Nils; Persson, Clas; Platzer-Björkman, Charlotte; Thuvander, Mattias & Vines, Lasse (2020). Dynamic Impurity Redistributions in Kesterite Absorbers. Physica status solidi (b).  ISSN 0370-1972.  257(6) . doi: 10.1002/pssb.202000062 Full text in Research Archive.
• Iordanidou, Konstantina; Houssa, Michel & Persson, Clas (2020). Carrier-mediated ferromagnetism in two-dimensional PtS2. RSC Advances.  ISSN 2046-2069.  10(2), s 952- 957 . doi: 10.1039/c9ra09756b Full text in Research Archive.
• Keller, Jan; Sopiha, Kostiantyn; Stolt, Olof; Stolt, Lars; Persson, Clas; Scragg, Jonathan; Törndahl, Tobias & Edoff, Marika (2020). Wide-gap (Ag,Cu)(In,Ga)Se2 solar cells with different buffer materials - A path to a better heterojunction. Progress in Photovoltaics.  ISSN 1062-7995. . doi: 10.1002/pip.3232
• Sopiha, Kostiantyn; Larsen, J; Donzel-Gargand, Olivier; Khavari, F; Keller, J; Edoff, Marika; Platzer-Björkman, C.; Persson, Clas & Scragg, Jonathan (2020). Thermodynamic stability, phase separation and Ag grading in (Ag,Cu)(In,Ga)Se2 solar absorbers. Journal of Materials Chemistry A.  ISSN 2050-7488.  8, s 8740- 8751 . doi: 10.1039/d0ta00363h Full text in Research Archive.
• Chen, Rongzhen; Zamulko, Sergii; Huang, Dan & Persson, Clas (2019). Theoretical analyses of copper-based solar cell materials for the next generation of photovoltaics, In  Solar energy capture materials.  Royal Society of Chemistry.  ISBN 978-1-78801-107-5.  5.  s 193 - 240 Full text in Research Archive.
• Guzik, Matylda N.; Schrade, Matthias; Tofan, Raluca; Almeida Carvalho, Patricia; Berland, Kristian; Sørby, Magnus Helgerud; Persson, Clas; Gunnæs, Anette Eleonora & Hauback, Bjørn (2019). Long- and short-range structures of Ti1-xHfxNi1.0/1.1Sn half-Heusler compounds and their electric transport properties. CrysteEngComm.  ISSN 1466-8033.  21, s 3330- 3342 . doi: 10.1039/c9ce00046a Full text in Research Archive.
• Berland, Kristian; Shulumba, Nina; Hellman, Olle; Persson, Clas & Løvvik, Ole Martin (2019). Thermoelectric transport trends in group 4 half-Heusler alloys. Journal of Applied Physics.  ISSN 0021-8979.  126(14), s 1- 15 . doi: 10.1063/1.5117288 Full text in Research Archive. Show summary

  The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the k⋅p method, while the temperature-dependent effective potential method was used for the phonon contributions to the figure of merit ZT. The phonon thermal conductivity was calculated including anharmonic phonon-phonon, isotope, alloy, and grain-boundary scattering. HH alloys have an XYZ composition, and those studied here are in the group 4-9-15 (Ti,Zr,Hf)(Co,Rh,Ir)(As,Sb,Bi) and group 4-10-14 (Ti,Zr,Hf)(Ni,Pd,Pt)(Ge,Sn,Pb). The electronic part of the thermal conductivity was found to significantly impact ZT and thus the optimal doping level. Furthermore, the choice of functional was found to significantly affect thermoelectric properties, particularly for structures exhibiting band alignment features. The intrinsic thermal conductivity was significantly reduced when alloy and grain-boundary scattering were accounted for, which also reduced the spread in thermal conductivity. It was found that sublattice disorder on the Z-site, i.e., the site occupied by group 14 or 15 elements, was more effective than X-site substitution, occupied by group 4 elements. The calculations confirmed that ZrNiSn, ZrCoSb, and ZrCoBi based alloys display promising thermoelectric properties. A few other n-type and p-type compounds were also predicted to be potentially excellent thermoelectric materials, given that sufficiently high charge carrier concentrations can be achieved. This study provides insight into the thermoelectric potential of HH alloys and casts light on strategies to optimize the thermoelectric performance of multicomponent alloys.

• Boström, Mathias; Corkery, Robert W.; Lima, Eduardo R. A.; Malyi, Oleksandr; Buhmann, Stefan Yoshi; Persson, Clas; Brevik, Iver Håkon; Parsons, Drew F. & Fiedler, Johannes (2019). Dispersion Forces Stabilize Ice Coatings at Certain Gas Hydrate Interfaces That Prevent Water Wetting. ACS Earth and Space Chemistry.  ISSN 2472-3452.  3, s 1014- 1022 . doi: 10.1021/acsearthspacechem.9b00019
• David, Denis; Alnoor, Hatim; da Silva Santana, Victor Mancir; Bargiela, Pascal; Nur, Omer; Willander, Magnus; Baldissera, Gustavo; Persson, Clas & Ferreira da Silva, Antonio (2019). Optical properties from photoelectron energy-loss spectroscopy of low-temperature aqueous chemically synthesized ZnO nanorods grown on Si. Semiconductor Science and Technology.  ISSN 0268-1242.  34:045019, s 1- 7 . doi: 10.1088/1361-6641/ab0bc4 Full text in Research Archive.
• Fiedler, Johannes; Parsons, Drew F.; Burger, Friedrich A.; Thiyam, Priydarshini; Walter, Michael; Brevik, Iver Håkon; Persson, Clas; Buhmann, Stefan Yoshi & Boström, Mathias (2019). Impact of effective polarisability models on the near-field interaction of dissolved greenhouse gases at ice and air interfaces. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  21(38), s 21296- 21304 . doi: 10.1039/c9cp03165k Show summary

  We present a theory for Casimir–Polder forces acting on greenhouse gas molecules dissolved in a thin water film. Such a nano-sized film has been predicted to arise on the surface of melting ice as stabilized by repulsive Lifshitz forces. We show that different models for the effective polarisability of greenhouse gas molecules in water lead to different predictions for how Casimir–Polder forces influence their extractions from the melting ice surface. For instance, in the most intricate model of a finite-sized molecule inside a cavity, dispersion potentials push the methane molecules towards the ice surface whereas the oxygen typically will be attracted towards the closest interface (ice or air). Previous models for effective polarisability had suggested that O2 would also be pushed towards the ice surface. Release of greenhouse gas molecules from the surface of melting ice can potentially influence climate greenhouse effects. With this model, we show that some molecules cannot escape from water as single molecules. Due to the contradiction of the results and the escape dynamics of gases from water, we extended the models to describe bubble filled with several molecules increasing their buoyancy force.

• Fiedler, Johannes; Spallek, Fabian; Thiyam, Priyadarshini; Persson, Clas; Boström, Mathias; Walter, Michael & Buhmann, Stefan Yoshi (2019). Dispersion forces in inhomogeneous planarly layered media: A one-dimensional model for effective polarizabilities. Physical Review A (PRA).  ISSN 2469-9926.  99 . doi: 10.1103/PhysRevA.99.062512 Full text in Research Archive.
• Grini, Sigbjørn; Sopiha, Kostiantyn; Ross, Nils; Liu, Xin; Bjørheim, Tor Svendsen; Platzer-Björkman, Charlotte; Persson, Clas & Vines, Lasse (2019). Strong Interplay between Sodium and Oxygen in Kesterite Absorbers: Complex Formation, Incorporation, and Tailoring Depth Distributions. Advanced Energy Materials.  ISSN 1614-6832.  9(27), s 1- 9 . doi: 10.1002/aenm.201900740 Full text in Research Archive.
• Hood, Samantha N; Walsh, Aron; Persson, Clas; Iordanidou, Konstantina; Huang, Dan; Kumar, Mukesh; Jehl, Zacharie; Courel, Maykel; Lauwaert, Johan & Lee, Sanghyun (2019). Status of materials and device modelling for kesterite solar cells. Journal of Physics: Energy.  ISSN 2515-7655.  1, s 042004 . doi: 10.1088/2515-7655/ab2dda Full text in Research Archive.
• Huang, Dan; Xue, Yang; Zhou, Wentong; Jiang, Jingwen; Ning, Hua; Guo, Jin; Zhao, Yu-jun; Chen, Rongzhen & Persson, Clas (2019). Ideal half-filled intermediate band position in CuGaS2 generated by Sb-related defect complex: A first-principles study. Applied Physics Express (APEX).  ISSN 1882-0778.  12(2), s 021002-1- 021002-5 . doi: 10.7567/1882-0786/aafa0d
• Malyi, Oleksandr; Sopiha, Kostiantyn & Persson, Clas (2019). Energy, phonon, and dynamic stability criteria of two-dimensional materials. ACS Applied Materials & Interfaces.  ISSN 1944-8244. . doi: 10.1021/acsami.9b01261 Full text in Research Archive.
• Malyi, Oleksandr; Sopiha, Kostiantyn & Persson, Clas (2019). Noble gas as a functional dopant in ZnO. npj Computational Materials.  ISSN 2057-3960.  5 . doi: 10.1038/s41524-019-0174-3 Full text in Research Archive.
• Malyi, Oleksandr; Yeung, M. .T; Poeppelmeier, K. R.; Persson, Clas & Zunger, A (2019). Spontaneous Non-stoichiometry and ordering in Degenerate but Gapped Transparent Conductors. Matter.  ISSN 2590-2393.  1(1), s 280- 294 . doi: 10.1016/j.matt.2019.05.014
• Olsen, Vegard Skiftestad; Baldissera, Gustavo; Zimmermann, Christian; Granerød, Cecilie Skjold; Bazioti, Kalliopi; Galeckas, Augustinas; Svensson, Bengt Gunnar; Kuznetsov, Andrej; Persson, Clas; Prytz, Øystein & Vines, Lasse (2019). Evidence of defect band mechanism responsible for band gap evolution in (ZnO)1−x(GaN)x alloys. Physical review B (PRB).  ISSN 2469-9950.  100(16) . doi: 10.1103/PhysRevB.100.165201 Full text in Research Archive.
• Olsen, Vegard Skiftestad; Bazioti, Kalliopi; Baldissera, Gustavo; Azarov, Alexander; Prytz, Øystein; Persson, Clas; Svensson, Bengt Gunnar; Kuznetsov, Andrej & Vines, Lasse (2019). Effects of Substrate and Post-Deposition Annealing on Structural and Optical Properties of (ZnO)1-x(GaN)x Films. Physica status solidi (b).  ISSN 0370-1972.  256(6) . doi: 10.1002/pssb.201800529 Full text in Research Archive.
• Persson, Clas (2019). Copper-based chalcogenides for ultrathin inorganic solar cells. IEEE International Conference on Nanotechnology.  ISSN 1944-9399.  2018-July . doi: 10.1109/NANO.2018.8626280
• Sopiha, Kostiantyn; Malyi, Oleksandr & Persson, Clas (2019). First-principles mapping of the electronic properties of two-dimensional materials for strain-tunable nanoelectronics. ACS Applied Nano Materials.  ISSN 2574-0970.  2(9), s 5614- 5624 . doi: 10.1021/acsanm.9b01164
• Thiyam, Priyadarshini; Parashar, Prachi; Shajesh, Kuloth Vayalombron; Malyi, Oleksandr; Boström, Mathias; Milton, K. A.; Brevik, Iver Håkon; Forsman, Jan & Persson, Clas (2019). Effect of excess charge carriers and fluid medium on the magnitude and sign of the Casimir-Lifshitz torque. Physical review B (PRB).  ISSN 2469-9950.  100(20) . doi: 10.1103/PhysRevB.100.205403 Full text in Research Archive.
• Zhang, Yanyan; Tang, Yuxin; Deng, Jiyang; Leow, Wan Ru; Xia, Huarong; Zhu, Zhiqiang; Lv, Zhisheng; Wei, Jiaqi; Li, Wenlong; Persson, Clas; Malyi, Oleksandr; Antonietti, Markus & Chen, Xiaodong (2019). Correlating the Peukert's Constant with Phase Composition of Electrode Materials in Fast Lithiation Processes. ACS Materials Letters.  ISSN 2639-4979.  1, s 519 . doi: 10.1021/acsmaterialslett.9b00320
• Davydova, A; Eriksson, J; Chen, Rongzhen; Rudisch, K; Persson, Clas & Scragg, Jonathan (2018). Thio-olivine Mn2SiS4 thin films by reactive magnetron sputtering: Structural and optical properties with insights from first principles calculations. Materials & design.  ISSN 0264-1275.  152, s 110- 118 . doi: 10.1016/j.matdes.2018.04.080 Full text in Research Archive.
• Huang, Dan; Jiang, Jing-Wen; Guo, Jin; Zhao, Yu-jun; Chen, Rongzhen & Persson, Clas (2018). General rules of the sub-band gaps in group-IV (Si, Ge, and Sn)-doped I-III-VI⁠2-type chalcopyrite compounds for intermediate band solar cell: A first-principles study. Materials Science & Engineering: B. Solid-state Materials for Advanced Technology.  ISSN 0921-5107.  236-237, s 147- 152 . doi: 10.1016/j.mseb.2018.11.006
• Abu Hamed, Tareq; Adamovic, Nadja; Aeberhard, Urs; Alonso-Alvarez, Diego; Amin-Akhlaghi, Zoe; Auf der Maur, Matthias; Beattie, Neil; Bednar, Nikola; Berland, Kristian; Birner, Stefan; Califano, Marco; Capan, Ivana; Černe, Boštjan; Chilibon, Irinela; Connolly, James P.; Cortes Juan, Frederic; Coutinho, José; David, Christin; Deppert, Knut; Donchev, Vesselin; Drev, Marija; Ehlen, Boukje; Ekins-Daukes, Nicholas; Even, Jacky; Fara, Laurentiu; Fuertes Marron, David; Gagliardi, Alessio; Garrido, Blas; Gianneta, Violetta; Gomes, Maria; Guillemoles, Jean-Francois; Guina, Mircea; Halme, Janne; Hocevar, Mateja; Jacak, Lucjan; Jacak, Witold; Jaksic, Zoran; Joseph, Lejo K.; Kassavetis, Spyridon; Kazukauskas, Vaidotas; Kleider, Jean-Paul; Kluczyk, Katarzyna; Kopecek, Radovan; Krasovec, Ursa Opara; Lazzari, Jean-Louis; Lifshitz, Efrat; Loncaric, Martin; Madsen, Søren Peder; Marti Vega, Antonio; Mencaraglia, Denis; Messing, Maria E.; Murphy Armando, Felipe; Nassiopoulou, Androula G.; Neijm, Ahmed; Nemcsics, Akos; Neto, Victor; Pedesseau, Laurent; Persson, Clas; Petridis, Konstantinos; Popescu, Lacramioara; Pucker, Georg; Radovanović, Jelena; Rimada, Julio C.; Ristova, Mimoza; Savic, Ivana; Savin, Hele; Sendova-Vassileva, Marushka; Sengul, Abdurrahman; Silva, José; Steiner, Ullrich; Storch, Jan; Stratakis, Emmanuel; Tao, Shuxia; Tomanek, Pavel; Tomić, Stanko; Tukiainen, Antti; Turan, Rasit; Ulloa, Jose Maria; Wang, Shengda; Yuksel, Fatma; Zadny, Jaroslav & Zarbakhsh, Javad (2018). Multiscale in modelling and validation for solar photovoltaics. EPJ Photovoltaics.  ISSN 2105-0716.  9 . doi: 10.1051/epjpv/2018008
• Berland, Kristian & Persson, Clas (2018). Thermoelectric transport of GaAs, InP, and PbTe: Hybrid functional with kp interpolation versus scissor-corrected generalized gradient approximation. Journal of Applied Physics.  ISSN 0021-8979.  123, s 205703 . doi: 10.1063/1.5030395 Full text in Research Archive.
• Boström, Anders Mathias; Dou, Maofeng; Malyi, Oleksandr; Parashar, Prachi; Parsons, Drew F.; Brevik, Iver Håkon & Persson, Clas (2018). Fluid-sensitive nanoscale switching with quantum levitation controlled by α-Sn/β-Sn phase transition. Physical review B (PRB).  ISSN 2469-9950.  97:125421(12), s 1- 9 . doi: 10.1103/PhysRevB.97.125421 Full text in Research Archive.
• Fiedler, Johannes; Persson, Clas; Boström, Mathias & Buhmann, Stefan Yoshi (2018). Orientational dependence of the van der Waals interactions for finite-sized particles. Journal of Physical Chemistry A.  ISSN 1089-5639.  122(19), s 4663- 4669 . doi: 10.1021/acs.jpca.8b01989 Full text in Research Archive.
• Grini, Sigbjørn; Ross, Nils; Persson, Clas; Platzer-Björkman, Charlotte & Vines, Lasse (2018). Low temperature incorporation of selenium in Cu2ZnSnS4: Diffusion and nucleation. Thin Solid Films.  ISSN 0040-6090.  665, s 159- 163 . doi: 10.1016/j.tsf.2018.09.024 Full text in Research Archive.
• Iordanidou, Konstantina; Houssa, Michel; Kioseoglou, Joseph; Afanas’ev, Valeri; Stesmans, Andre & Persson, Clas (2018). Hole-doped 2D InSe for spintronic applications. ACS Applied Nano Materials.  ISSN 2574-0970.  1(12), s 6656- 6665 . doi: acsanm.8b01476 Full text in Research Archive.
• Malyi, Oleksandr; Sopiha, Kostiantyn; Radchenko, Ihor; Wu, Ping & Persson, Clas (2018). Tailoring electronic properties of multilayer phosphorene by siliconization. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  20(3), s 2075- 2083 . doi: 10.1039/c7cp06196j Full text in Research Archive.
• Sopiha, Kostiantyn; Malyi, Oleksandr; Persson, Clas & Wu, Ping (2018). Suppression of surfaces states at cubic perovskite (001) surfaces by CO2 adsorption. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  20(27), s 18828- 18836 . doi: 10.1039/c8cp02535e Full text in Research Archive.
• Thiyam, Priyadarshini; Fiedler, Johannes; Buhmann, Stefan Yoshi; Persson, Clas; Brevik, Iver Håkon; Boström, Mathias & Parsons, Drew F. (2018). Ice particles sink below the water surface due to a balance of salt, van der Waals and buoyancy forces. Journal of Physical Chemistry C.  ISSN 1932-7447.  122(27), s 15311- 15317 . doi: 10.1021/acs.jpcc.8b02351 Full text in Research Archive.
• Thiyam, Priyadarshini; Parashar, Prachi; Shajesh, Kuloth Vayalombron; Malyi, Oleksandr; Boström, Mathias; Milton, Kimball A.; Brevik, Iver Håkon & Persson, Clas (2018). Distance-dependent sign reversal in the Casimir-Lifshitz torque. Physical Review Letters.  ISSN 0031-9007.  120(13), s 1- 6 . doi: 10.1103/PhysRevLett.120.131601 Full text in Research Archive. Show summary

  The Casimir-Lifshitz torque between two biaxially polarizable anisotropic planar slabs is shown to exhibit a nontrivial sign reversal in its rotational sense. The critical distance $a_c$ between the slabs that marks this reversal is characterized by the frequency $\omega_c\sim c/2a_c$ at which the in-planar polarizabilities along the two principal axes are equal. The two materials seek to align their principal axes of polarizabilities in one direction below $a_c$, while above $a_c$ their axes try to align rotated perpendicular relative to their previous minimum energy orientation. The sign reversal disappears in the nonretarded limit. Our perturbative result, derived for the case when the differences in the relative polarizabilities are small, matches excellently with the exact theory for uniaxial materials. We illustrate our results for black phosphorus and phosphorene.

• Zamulko, Sergii; Berland, Kristian & Persson, Clas (2018). Optical properties of Cu2ZnSn(S(x)Se(1-x))4 by first-principles calculations. Physica Status Solidi (a) applications and materials science.  ISSN 1862-6300.  215(17), s 1- 7 . doi: 10.1002/pssa.201700945 Full text in Research Archive.
• Chen, Rongzhen & Persson, Clas (2017). Electronic and optical properties of Cu2XSnS4 (X = Be, Mg, Ca, Mn, Fe, and Ni) and the impact of native defect pairs. Journal of Applied Physics.  ISSN 0021-8979.  121, s 203104 . doi: 10.1063/1.4984115 Full text in Research Archive.
• Chen, Rongzhen & Persson, Clas (2017). Exploring the electronic and optical properties of Cu2Sn(1-x)Ge(x)S3 and Cu2Sn(1-x)Si(x)S3 (x = 0, 0.5, and 1). Physica status solidi (b).  ISSN 0370-1972.  254, s 1700111 . doi: 10.1002/pssb.201700111 Full text in Research Archive.
• Chen, Rongzhen & Persson, Clas (2017). High absorption coefficients of the CuSb(Se,Te)2 and CuBi(S,Se)2 alloys enable high-efficient 100 nm thin-film photovoltaics. EPJ Photovoltaics.  ISSN 2105-0716.  8, s 85504 . doi: 10.1051/epjpv/2017005
• Zamulko, Sergii; Chen, Rongzhen & Persson, Clas (2017). Investigation of the structural, optical and electronic properties of Cu2Zn(Sn,Si/Ge)(S/Se)4 alloys for solar cell applications. Physica status solidi (b).  ISSN 0370-1972.  254(6) . doi: 10.1002/pssb.201700084
• Berland, Kristian & Persson, Clas (2017). Enabling accurate first-principle calculations of electronic properties with a corrected kp scheme. Computational Materials Science.  ISSN 0927-0256.  134, s 17- 24 . doi: 10.1016/j.commatsci.2017.03.017
• Boström, Mathias; Malyi, Oleksandr; Parashar, Prachi; Shajesh, Kuloth Vayalombron; Thiyam, Priyadarshini; Milton, Kimball A.; Persson, Clas; Parsons, Drew F. & Brevik, Iver Håkon (2017). Lifshitz interaction can promote ice growth at water-silica interfaces. Physical review B (PRB).  ISSN 2469-9950.  95(15) . doi: 10.1103/PhysRevB.95.155422 Full text in Research Archive.
• Eliassen, Simen Nut Hansen; Katre, Anikta; Madsen, Georg; Persson, Clas; Løvvik, Ole Martin & Berland, Kristian (2017). Lattice thermal conductivity of TixZryHf1−x−yNiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes. Physical review B (PRB).  ISSN 2469-9950.  95(4) . doi: 10.1103/PhysRevB.95.045202 Full text in Research Archive. Show summary

  In spite of their relatively high lattice thermal conductivity κℓ, the XNiSn (X=Ti, Zr, or Hf) half-Heusler compounds are good thermoelectric materials. Previous studies have shown that κℓ can be reduced by sublattice alloying on the X site. To cast light on how the alloy composition affects κℓ, we study this system using the phonon Boltzmann-transport equation within the relaxation time approximation in conjunction with density functional theory. The effect of alloying through mass-disorder scattering is explored using the virtual crystal approximation to screen the entire ternary TixZryHf1−x−yNiSn phase diagram. The lowest lattice thermal conductivity is found for the TixHf1−xNiSn compositions; in particular, there is a shallow minimum centered at Ti0.5Hf0.5NiSn with κℓ taking values between 3.2 and 4.1 W/mK when the Ti content varies between 20% and 80%. Interestingly, the overall behavior of mass-disorder scattering in this system can only be understood from a combination of the nature of the phonon modes and the magnitude of the mass variance. Mass-disorder scattering is not effective at scattering acoustic phonons of low energy. By using a simple model of grain boundary scattering, we find that nanostructuring these compounds can scatter such phonons effectively and thus further reduce the lattice thermal conductivity; for instance, Ti0.5Hf0.5NiSn with a grain size of L=100 nm experiences a 42% reduction of κℓ compared to that of the single crystal.

• Fiedler, Johannes; Thiyam, Priyadarshini; Kurumbail, Anurag; Burger, Friedrich A.; Walter, Michael; Persson, Clas; Brevik, Iver Håkon; Parsons, Drew F.; Boström, Anders Mathias & Buhmann, Stefan Yoshi (2017). Effective Polarizability Models. Journal of Physical Chemistry A.  ISSN 1089-5639.  121(51), s 9742- 9751 . doi: 10.1021/acs.jpca.7b10159 Full text in Research Archive.
• Grini, Sigbjørn; Ross, Nils; Sky, Thomas Neset; Persson, Clas; Platzer-Björkman, Charlotte & Vines, Lasse (2017). Secondary ion mass spectrometry as a tool to study selenium gradient in Cu2ZnSn(S,Se)4. Physica Status Solidi. C, Current topics in solid state physics.  ISSN 1610-1634.  14 . doi: 10.1002/pssc.201600187
• Huang, Dan; Jiang, Jing-Wen; Guo, Jin; Zhao, Yu-jun; Chen, Rongzhen & Persson, Clas (2017). Group-IV (Si, Ge, and Sn)-doped AgAlTe2 for intermediate band solar cell from first-principles study. Semiconductor Science and Technology.  ISSN 0268-1242.  32(6) . doi: 10.1088/1361-6641/aa67d7 Full text in Research Archive.
• Li, Shu-yi; Zamulko, Sergii; Persson, Clas; Ross, Nils; Larsen, Jes & Platzer-Björkman, Charlotte (2017). Optical properties of Cu2ZnSn(S(x)Se(1-x))4 solar absorbers: Spectroscopic ellipsometry and ab initio calculations. Applied Physics Letters.  ISSN 0003-6951.  110:021905(2), s 1- 5 . doi: 10.1063/1.4973353
• Malyi, Oleksandr; Sopiha, Kostiantyn; Draxl, Claudia & Persson, Clas (2017). Stability and electronic properties of phosphorene oxides: from 0-dimensional to amorphous 2-dimensional structures. Nanoscale.  ISSN 2040-3364.  9(7), s 2428- 2435 . doi: 10.1039/c6nr08810d

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• Ushasree, P. M.; Singh, Amita; Tian, Haining; Unger, Eva L.; Chen, Rongzhen; Zamulko, Sergii; Huang, Dan; Persson, Clas & Gibson, Elizabeth A (2019). Solar energy capture materials. Royal Society of Chemistry.  ISBN 978-1-78801-107-5.  245 s.

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• Nyberg, Fredrik; Løvvik, Ole Martin & Persson, Clas (2020). Ab initio calculation of the coefficient of thermal expansion and the secondary pyroelectric vector.
• Løvvik, Ole Martin; Berland, Kristian; Remonato, Filippo; Sagvolden, Espen; Flage-Larsen, Espen; Schrade, Matthias; Tanusilp, S.; Kurosaki, K.; Tabib, Mandar; Persson, Clas; Shulumba, Nina; Hellman, Olle & Skomedal, Gunstein (2019). Screening thermoelectric materials with ab initio atomistic modelling and machine learning techniques.
• Boström, Anders Mathias; Corkery, Robert; Lima, Eduardo R. A.; Malyi, Oleksandr I.; Buhmann, Stefan Yoshi; Persson, Clas; Brevik, Iver Håkon; Parsons, Drew F. & Fiedler, Johannes (2019). Ice Coatings Stabilised by Lifshitz Forces Can Induce a Size Dependent Float to Sink Transition for CO2 Gas Hydrate Clusters in Remote Water Worlds.
• Fiedler, Johannes; Persson, Clas; Boström, Mathias & Buhmann, Stefan Yoshi (2019). The dispersion trap.
• Fiedler, Johannes; Persson, Clas & Buhmann, Stefan Yoshi (2019). Dispersion forces in inhomogeneous planarly layered media.
• Fiedler, Johannes; Persson, Clas & Buhmann, Stefan Yoshi (2019). Dispersion forces in inhomogeneous stratified media.
• Fiedler, Johannes; Persson, Clas & Buhmann, Stefan Yoshi (2019). Impact of dispersion forces on the release dynamics of dissolved gasses.
• Fiedler, Johannes; Persson, Clas & Buhmann, Stefan Yoshi (2019). Spectroscopy of nanoparticles without light.
• Mjærum, Dagfinn Olaf Øvrevik; Persson, Clas; Berland, Kristian & Løvvik, Ole Martin (2019). Layer Stacking and Electronic Properties of Hexagonal Covalent Organic Frameworks - A Computational Investigation with van der Waals Density Functional Theory. Show summary

  We have calculated the electronic properties and layer stacking patterns for a group of twelve hexagonal covalent organic frameworks. This has been done in order to explore this group of materials on a fundamental level and aim to lay the ground work for further studies, which will focus on assessing these frameworks as useful materials for electronic and optoelectronic devices. To explore these materials, we have deployed numerical density functional theory calculations. A Van der Waals density functional is used to describe non-local correlation effects that give rise to stabilizing van der Waals forces, essential in layered systems. We found that all the materials prefer to stack in specific configurations close to AA-stacking, where subsequent layers are placed directly on-top of each other. We also found that the materials exhibit dispersion in the out-of-plane direction when we go from two-dimensional single layers to three-dimensional stacks.

• Sopiha, Kostiantyn; Keller, Jan; Larsen, Jes K.; Edoff, Marika; Persson, Clas & Scragg, Jonathan (2019). Band offsets, phase decomposition, and grading in (Ag,Cu)(In,Ga)Se2 solar cells.
• Zhang, Yanyan; Tang, Yuxin; Deng, Jiyang; Leow, Wan Ru; Xia, Huarong; Zhu, Zhiqiang; Lv, Zhisheng; Wei, Jiaqi; Li, Wenlong; Persson, Clas; Malyi, Oleksandr; Antonietti, Markus & Chen, Xiaodong (2019). Cover page: ACS Materials Letters, Volume 1, Issue 5, November 4, 2019.
• Berland, Kristian; Eliassen, Simen Nut Hansen; Løvvik, Ole Martin; Persson, Clas & Schrade, Matthias (2018). Computational Engineering of Thermoelectric Materials.
• Boström, Mathias; Thiyam, Priydarshini; Fiedler, Johannes; Persson, Clas; Berland, Kristian; Buhmann, Stefan Yoshi; Brevik, Iver Håkon; Shajesh, K. V. & Parsons, Drew F. (2018). A habitat for life.
• Fiedler, Johannes; Persson, Clas; Boström, Mathias & Buhmann, Stefan Yoshi (2018). Medium-assisted dispersion forces..
• Grini, Sigbjørn; Ross, Nils; Liu, Xin; Platzer-Björkman, Charlotte; Persson, Clas & Vines, Lasse (2018). How is oxygen introduced in Cu2ZnSnS4 solar cell processing?.
• Grini, Sigbjørn; Ross, Nils; Platzer-Björkman, Charlotte; Persson, Clas & Vines, Lasse (2018). Low temperature incorporation of selenium in Cu2ZnSnS4: Diffusion and nucleation.
• Grini, Sigbjørn; Ross, Nils; Sopiha, Kostiantyn; Liu, Xin; Persson, Clas; Platzer-Björkman, Charlotte & Vines, Lasse (2018). Introduction of oxygen into kesterite processing.
• Malyi, Oleksandr; Sopiha, Kostiantyn & Persson, Clas (2018). Tailoring electronic properties of low-dimensional P-based systems by utilizing phosphorene reactivity.
• Persson, Clas (2018). Copper-based chalcogenides for ultrathin inorganic solar cells.
• Persson, Clas (2018). Cu‐X-chalcogenides for ultrathin solar cells.
• Sopiha, Kostiantyn; Malyi, Oleksandr; Persson, Clas & Wu, Ping (2018). Defect Compensation in SnO2: Role of Surface Oxygen Defects.
• Sopiha, Kostiantyn; Malyi, Oleksandr; Persson, Clas & Wu, Ping (2018). Defect Compensation in n-type SnO2 by Oxygen Adsorption.
• Thiyam, Priyadarshini; Parashar, Prachi; Shajesh, Kuloth Vayalombron; Malyi, Oleksandr; Boström, Mathias; Kimball, Milton A.; Brevik, Iver Håkon; Forsman, Jan & Persson, Clas (2018). Control of the sign and magnitude of Casimir-Lifshitz torque by material manipulation and intervening liquid medium..
• Chen, Rongzhen; Crovetto, Andrea & Persson, Clas (2017). Optimizing the Cu-Sn-S Compounds to Design Thin Solar Cells.
• Chen, Rongzhen & Persson, Clas (2017). Exploring the Optical Properties of Earth-Abundant Chalcogenide Absorbers.
• Chen, Rongzhen & Persson, Clas (2017). New Potential Materials for Solar Cells. Advanced Science News.
• Chen, Rongzhen; Scragg, Jonathan; Platzer-Björkman, Charlotte & Persson, Clas (2017). Exploring the Optical Properties of Earth-Abundant Chalcogenide Absorbers.
• Malyi, Oleksandr; Chen, Rongzhen & Persson, Clas (2017). Tailoring electronic and optical properties of semiconductors by amorphization.
• Baldissera, Gustavo & Persson, Clas (2017). ZnO-GaN alloys for energy materials.
• Berland, Kristian; Eliassen, Simen Nut Hansen; Schrade, Matthias; Tofan, Raluca; Guzik, Matylda Natalia; Gunnæs, Anette Eleonora; Finstad, Terje; Katre, Anikta; Madsen, Georg; Persson, Clas & Løvvik, Ole Martin (2017). Using theory to understand thermoelectric materials.
• Berland, Kristian; Løvvik, Ole Martin & Persson, Clas (2017). How hybrid exchange affects thermoelectric transport properties of GaAs, PbTe, Cu2Se, and half Heuslers: Accurate grid sampling enabled with a corrected k.p scheme.
• Berland, Kristian & Persson, Clas (2017). Computing accurate dielectric functions and transport properties of semiconductors with help of a new k.p based interpolation scheme.
• Berland, Kristian & Persson, Clas (2017). The need for dense Brillouin zone sampling in transport and optical calculations... and how to deal with it.
• Berland, Kristian; Zamulko, Sergii & Persson, Clas (2017). Comparison of hybrid functional and GGA for transport and excited-state properties of bulk semiconductors.
• Berland, Kristian; Zamulko, Sergii & Persson, Clas (2017). Resolving fine features of the dielectric function: Computational issues and opportunities.
• Grini, Sigbjørn; Ross, Nils; Larsen, Jes; Platzer-Björkman, Charlotte; Persson, Clas & Vines, Lasse (2017). Na in Cu2ZnSn(S,Se)4 - Using sodium to improve the performance of thin film solar cells.
• Grini, Sigbjørn; Ross, Nils; Platzer-Björkman, Charlotte; Persson, Clas & Vines, Lasse (2017). Sodium diffusion in Cu2ZnSnS4.
• Grini, Sigbjørn; Ross, Nils; Platzer-Björkman, Charlotte; Persson, Clas & Vines, Lasse (2017). Sodium diffusion in Cu2ZnSnS4.
• Guzik, Matylda N.; Schrade, Matthias; Tofan, Raluca; Berland, Kristian; Gunnæs, Anette Eleonora; Persson, Clas; Sørby, Magnus Helgerud & Hauback, Bjørn (2017). Structural Investigation of Ti1-xHfxNiySn Half-Heusler Compounds.
• Iordanidou, Konstantina; Houssa, M.; Kioseoglou, J; Afanas’ev, V.; Stesmans, A. & Persson, Clas (2017). Defective and oxidized InSe monolayers.
• Løvvik, Ole Martin; Shulumba, Nina; Hellman, Olle; Persson, Clas & Berland, Kristian (2017). Predicted figure-of-merit of half-Heusler alloys - importance of scattering mechanisms.

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