danigope

• Bafekry, A.; Shahrokhi, M.; Yagmurcukardes, M.; Gogova-Petrova, Daniela; Ghergherehchi, M. & Akgenc, B. [Vis alle 7 forfattere av denne artikkelen] (2021). Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer: A first-Principles study. Surface Science. ISSN 0039-6028. 707, s. 1–7. doi: 10.1016/j.susc.2020.121796. Fulltekst i vitenarkiv
• Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Khatibani, Khatibani Bagheri; Ziabari, Ziabari abdolahzadeh & Ghergherehchi, M. [Vis alle 9 forfattere av denne artikkelen] (2021). Tunable electronic and magnetic properties of MoSi2N4 monolayer via vacancy defects, atomic adsorption and atomic doping. Applied Surface Science. ISSN 0169-4332. 559. doi: 10.1016/j.apsusc.2021.149862. Fulltekst i vitenarkiv
• Bafekry, A.; Shahrokhi, M.; Shafique, Aamir; Jappor, H.R.; Fadlallah, Mohamed M. & Stampfl, C. [Vis alle 10 forfattere av denne artikkelen] (2021). Semiconducting chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula with outstanding properties: A first-principles calculation study. ACS Omega. 6(14), s. 9433–9441. doi: 10.1021/acsomega.0c06024. Fulltekst i vitenarkiv Vis sammendrag

  Very recently, a new class of the multicationic and -anionic entropy-stabilized chalcogenide alloys based on the (Ge, Sn, Pb) (S, Se, Te) formula has been successfully fabricated and characterized experimentally [Zihao Deng et al., Chem. Mater. 32, 6070 (2020)]. Motivated by the recent experiment, herein, we perform density functional theory-based first-principles calculations in order to investigate the structural, mechanical, electronic, optical, and thermoelectric properties. The calculations of the cohesive energy and elasticity parameters indicate that the alloy is stable. Also, the mechanical study shows that the alloy has a brittle nature. The GeSnPbSSeTe alloy is a semiconductor with a direct band gap of 0.4 eV (0.3 eV using spin–orbit coupling effect). The optical analysis illustrates that the first peak of Im(ε) for the GeSnPbSSeTe alloy along all polarization directions is located in the visible range of the spectrum which renders it a promising material for applications in optical and electronic devices. Interestingly, we find an optically anisotropic character of this system which is highly desirable for the design of polarization-sensitive photodetectors. We have accurately predicted the thermoelectric coefficients and have calculated a large power factor value of 3.7 × 1011 W m–1 K–2 s–1 for p-type. The high p-type power factor is originated from the multiple valleys near the valence band maxima. The anisotropic results of the optical and transport properties are related to the specific tetragonal alloy unit cell.

• Bafekry, A.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Shojaei, F. & Feghhi, S.A.H. [Vis alle 8 forfattere av denne artikkelen] (2021). Two-dimensional carbon nitride C6N nanosheet with egg-comb-like structure and electronic properties of a semimetal. Nanotechnology. ISSN 0957-4484. 32(21). doi: 10.1088/1361-6528/abd50c. Fulltekst i vitenarkiv
• Olsen, Vegard Skiftestad; Øversjøen, Vetle; Gogova-Petrova, Daniela; Pecz, Bela; Galeckas, Augustinas & Borgersen, Jon Arthur [Vis alle 9 forfattere av denne artikkelen] (2021). ZnSnN2 in Real Space and k-Space: Lattice Constants, Dislocation Density, and Optical Band Gap. Advanced Optical Materials. doi: 10.1002/adom.202100015. Fulltekst i vitenarkiv
• Nikolskaya, Alena; Okulich, Evgenia; Korolev, Dmitry; Stepanov, Anton; Nikolichev, Dmitry & Mikhaylov, Alexey [Vis alle 15 forfattere av denne artikkelen] (2021). Ion implantation in β-Ga2O3: Physics and technology. Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films. ISSN 0734-2101. 39(3). doi: 10.1116/6.0000928. Fulltekst i vitenarkiv
• Bafekry, A.; Faraji, M.; Hoat, D.M.; Shahrokhi, M.; Fadlallah, M.M. & Shojaei, F. [Vis alle 9 forfattere av denne artikkelen] (2021). MoSi2N4 single-layer: A novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties. Journal of Physics D: Applied Physics. ISSN 0022-3727. 54(15). doi: 10.1088/1361-6463/abdb6b. Fulltekst i vitenarkiv
• Maarouf, Ahmed A.; Gogova-Petrova, Daniela & Fadlallah, M.M. (2021). Metal-doped KNbO<inf>3</inf> for visible light photocatalytic water splitting: A first principles investigation. Applied Physics Letters. ISSN 0003-6951. 119(6). doi: 10.1063/5.0058065. Fulltekst i vitenarkiv
• Bafekry, A.; Faraji, M.; Fadlallah, Mohamed M.; Mortazavi, Bohayra; Ziabari, A. Abdolahzadeh & Khatibani, A. Bagheri [Vis alle 9 forfattere av denne artikkelen] (2021). Point Defects in a Two-Dimensional ZnSnN2 Nanosheet: A First-Principles Study on the Electronic and Magnetic Properties. Journal of Physical Chemistry C. ISSN 1932-7447. 125(23), s. 13067–13075. doi: 10.1021/acs.jpcc.1c03749. Fulltekst i vitenarkiv
• Naseri, Masoud; Bafekry, A.; Faraji, M.; Hoat, D.M.; Fadlallah, Mohamed M. & Ghergherehchi, M. [Vis alle 8 forfattere av denne artikkelen] (2021). Two-dimensional buckled tetragonal cadmium chalcogenides including CdS, CdSe, and CdTe monolayers as photo-catalysts for water splitting. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 23(21), s. 12226–12232. doi: 10.1039/d1cp00317h. Fulltekst i vitenarkiv
• Faraji, M.; Bafekry, A.; Gogova-Petrova, Daniela; Hoat, D.M.; Ghergherehchi, M. & Chuong, N.V. [Vis alle 7 forfattere av denne artikkelen] (2021). Novel two-dimensional ZnO2, CdO2 and HgO2 monolayers: A first-principles-based prediction. New Journal of Chemistry. ISSN 1144-0546. 45(21), s. 9368–9374. doi: 10.1039/d1nj01610e. Fulltekst i vitenarkiv
• Bafekry, A.; Gogova-Petrova, Daniela; Fadlallah, Mohamed M.; Chuong, Nguyen V.; Ghergherehchi, M. & Faraji, M. [Vis alle 8 forfattere av denne artikkelen] (2021). Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- And N-containing materials. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 23(8), s. 4865–4873. doi: 10.1039/d0cp06213h. Fulltekst i vitenarkiv
• Almaev, Aleksei V.; Chernikov, Evgeny V.; Novikov, Vadim V.; Kushnarev, Bogdan O.; Yakovlev, Nikita N. & Chuprakova, Ekaterina V. [Vis alle 9 forfattere av denne artikkelen] (2021). Impact of Cr2O3 additives on the gas-sensitive properties of β-Ga2O3 thin films to oxygen, hydrogen, carbon monoxide, and toluene vapors. Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films. ISSN 0734-2101. 39(2). doi: 10.1116/6.0000723. Fulltekst i vitenarkiv
• Bafekry, A.; Stampfl, C.; Naseri, M.; Fadlallah, Mohamed M.; Faraji, M. & Ghergherehchi, M. [Vis alle 8 forfattere av denne artikkelen] (2021). Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer: A first-principles calculation. Journal of Applied Physics. ISSN 0021-8979. 129(15), s. 155103-1–155103-9. doi: 10.1063/5.0044976. Fulltekst i vitenarkiv
• Mochalov, Leonid; Logunov, Alexander; Gogova-Petrova, Daniela; Zelentsov, Sergey; Prokhorov, Igor & Starostin, Nikolay [Vis alle 8 forfattere av denne artikkelen] (2020). Synthesis of gallium oxide via interaction of gallium with iodide pentoxide in plasma. Optical and Quantum Electronics. ISSN 0306-8919. 52(12). doi: 10.1007/s11082-020-02625-w. Fulltekst i vitenarkiv
• Gogova-Petrova, Daniela; Olsen, Vegard Skiftestad; Bazioti, Kalliopi; Lee, In-Hwan; Prytz, Øystein & Vines, Lasse [Vis alle 7 forfattere av denne artikkelen] (2020). High electron mobility single-crystalline ZnSnN2 on ZnO (0001) substrates. CrysteEngComm. 22(38), s. 6268–6274. doi: 10.1039/d0ce00861c. Fulltekst i vitenarkiv Vis sammendrag

  Making a systematic effort, we have developed single-crystalline ZnSnN2 on ZnO (0001) by reactive magnetron co-sputtering. Epitaxial growth was achieved at 350 °C by co-sputtering from metal targets in a nitrogen atmosphere, and confirmed by transmission electron microscopy (TEM) measurements. TEM verified that the layers are single-crystalline of hexagonal phase, exhibiting an epitaxial relationship with the substrate described by: [11−20]ZnSnN2//[11−20]ZnO and [0001]ZnSnN2//[0001]ZnO. The screw-type threading dislocations originating from the ZnSnN2/ZnO interface were identified as the dominant extended defects. More specifically, we report a pioneering measurement of the dislocation density in this material of 1.5 × 1011 cm−2. Even though there are no literature data for direct comparison, such values are typical of heteroepitaxial growth of III-nitride layers without applying defect density reduction strategies. The films demonstrated a high electron mobility of 39 cm2 V−1 s−1 and 63 cm2 V−1 s−1 for stoichiometric and Zn-rich layers, respectively, while the electron carrier density remained in the low 1019 cm−3 range as determined by the Hall effect measurements at room temperature. Optical bandgaps of 1.86 eV and 1.72 eV were determined for the stoichiometric and Zn-rich samples, respectively. As such, we conclude that ZnSnN2 is an earth-abundant, environmentally-friendly semiconductor and is a promising candidate for cost efficient components in optoelectronics and photovoltaics.

• Mochalov, Leonid; Logunov, Alexander; Sazanova, Tatyana; Gogova-Petrova, Daniela; Zelentsov, Sergey & Yunin, Pavel [Vis alle 9 forfattere av denne artikkelen] (2020). Gallium Oxide Films Prepared by Oxidation of Gallium in Oxygen-Hydrogen Plasma. International Conference on Transparent Optical Networks. ISSN 2162-7339. doi: 10.1109/ICTON51198.2020.9203286. Fulltekst i vitenarkiv
• Mochalov, Leonid; Logunov, Alexander; Kitnis, Anna; Prokhorov, Igor; Kovalev, Alexander & Yunin, Pavel [Vis alle 8 forfattere av denne artikkelen] (2020). Plasma-chemical purification of iodine. Separation and Purification Technology. ISSN 1383-5866. 238. doi: 10.1016/j.seppur.2019.116446. Fulltekst i vitenarkiv
• Shtepliuk, I.; Khranovskyy, V.; Gogova-Petrova, Daniela; Danilson, M.; Krunks, M. & Ivanov, I.G. [Vis alle 7 forfattere av denne artikkelen] (2020). Excitonic emission in heavily Ga-doped zinc oxide films grown on GaN. Journal of Luminescence. ISSN 0022-2313. 223, s. 1–10. doi: 10.1016/j.jlumin.2020.117265. Fulltekst i vitenarkiv
• Kudryashov, Mikhail; Logunov, Alexander; Gogova-Petrova, Daniela; Mashin, Aleksandr & De, Filpo (2020). Ag/PVP/PAN nanocomposites with triangular nanoprisms of silver synthesized by UV-induced polymerization: Morphology manipulation and optical properties tuning. Optical materials (Amsterdam). ISSN 0925-3467. 101, s. 1–6. doi: 10.1016/j.optmat.2020.109746. Fulltekst i vitenarkiv
• Obeid, Mohammed M.; Stampfl, C.; Bafekry, A.; Guan, Z.; Jappor, H.R. & Nguyen, C.V. [Vis alle 12 forfattere av denne artikkelen] (2020). First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 22(27), s. 15354–15364. doi: 10.1039/d0cp02007a. Fulltekst i vitenarkiv Vis sammendrag

  Nonmetal doping is an effective approach to modify the electronic band structure and enhance the photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine the fundamental properties of single-layer BiOBr doped with boron (B) and phosphorus (P) atoms. The stability of the doped models is investigated based on the formation energies, where the substitutional doping is found to be energetically more stable under O-rich conditions than under Bi-rich ones. The results showed that substitutional doping of P atoms reduced the bandgap of pristine BiOBr to a greater extent than that of boron substitution. The calculation of the effective masses reveals that B doping can render the electrons and holes of pristine BiOBr lighter and heavier, respectively, resulting in a slower recombination rate of photoexcited electron–hole pairs. Based on the results of HOMO–LUMO calculations, the introduction of B atoms tends to increase the number of photocatalytically active sites. The top of the valence band and the conduction band bottom of the B doped BiOBr monolayer match well with the water redox potentials in an acidic environment. The absorption spectra propose that B(P) doping causes a red-shift. Overall, the results predict that nonmetal-doped BiOBr monolayers have a reduced bandgap, a slow recombination rate, more catalytically active sites, enhanced optical absorption edges, and reduced work functions, which will contribute to superior photocatalytic performance.

• Bafekry, A.; Fadlallah, M.M.; Nguyen, C. & Gogova-Petrova, Daniela (2020). Vertical two-dimensional layered conjugated porous organic network structures of poly-benzimidazobenzophenanthroline (BBL): A first-principles study. Applied Physics Letters. ISSN 0003-6951. 117(23). doi: 10.1063/5.0035132. Fulltekst i vitenarkiv
• Mochalov, Leonid; Logunov, Alexander; Gogova-Petrova, Daniela & Vorotyntsev, Vladimir (2019). A Method for Deep Purification of Iodine for Semiconductor Applications. International Conference on Transparent Optical Networks. ISSN 2162-7339. 2019-July, s. 1–4. doi: 10.1109/ICTON.2019.8840200. Fulltekst i vitenarkiv
• Zatsepin, Dmitry A; Boukhvalov, Danil W; Zatsepin, Anatoly F; Vines, Lasse; Gogova-Petrova, Daniela & Shur, Vladimir Ya [Vis alle 7 forfattere av denne artikkelen] (2019). Bulk In2O3 crystals grown by chemical vapour transport: a combination of XPS and DFT studies. Journal of materials science. Materials in electronics. ISSN 0957-4522. 30(20), s. 18753–18758. doi: 10.1007/s10854-019-02228-6. Fulltekst i vitenarkiv Vis sammendrag

  High purity In2O3 crystals were synthesized by the chemical vapour transport (CVT) as confirmed by X-ray Photoelectron Spectroscopy (XPS) using survey, core-levels and valence band scans of the samples. Further, high energy resolution XPS spectra revealed perfectly bonded In 3d configuration and excluded the presence of metallic In0, concurrently, the dual band observed for O 1s configuration was interpreted in term of the additional defectiveness in the oxygen sublattice. The valence band as measured by XPS is in agreement with the calculated one using DFT approach, and an insignificant shift of valence band toward Fermi level (about 0.05 eV) caused by the presence of the defects was established. Moreover, the energetics of the primarily defects were calculated and the trends were set in the perspective of XPS measurements. Altogether we make CVT In2O3 crystals ready to be used for the onward studies and technical applications.

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