danigope

• 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.
• 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.
• 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.
• 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. ISSN 2470-1343. 6(14), s. 9433–9441. doi: 10.1021/acsomega.0c06024. 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.
• 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.
• 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.
• 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.
• Bafekry, A.; Gogova-Petrova, Daniela; M. Fadlallah, Mohamed; V. Chuong, Nguyen; 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.
• Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Bagheri Khatibani, Khatibani; abdolahzadeh Ziabari, Ziabari & 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.
• 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.
• 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.
• 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. ISSN 2195-1071. doi: 10.1002/adom.202100015.
• 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.
• 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.
• 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.
• 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.
• 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.
• 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. 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.

• 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.
• 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.
• 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. ISSN 1466-8033. 22(38), s. 6268–6274. doi: 10.1039/d0ce00861c. 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
• 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.

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