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| Issue Date | Title | Author(s) |
| 2021 | Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure | Bafekry, A.; Mortazavi, B.; Faraji, M.; Shahrokhi, M.; Shafique, A.; Jappor, H. R.; Feghhi, S. A. H. |
| 2022 | Ab-initio-driven prediction of puckered penta-like PdPSeX (X=O, S, Te) Janus monolayers: Study on the electronic, optical, mechanical and photocatalytic properties | Bafekry, A.; Faraji, M.; Fadlallah, Mohamed M.; Jappor, H. R.; Hieu, N. N.; Ghergherehchi, M.; Gogova, D. |
| 2021 | Adsorption of habitat and industry-relevant molecules on the MoSi2N4 monolayer | Bafekry, A.; Faraji, M.; Fadlallah, M. M.; Ziabari, A. Abdolahzadeh; Khatibani, A. Bagheri; Feghhi, S. A. H.; Gogova, D. |
| 2022 | Band-gap engineering, magnetic behavior and Dirac-semimetal character in the MoSi2N4 nanoribbon with armchair and zigzag edges | Bafekry, A.; Faraji, M.; Stampfl, C.; Sarsari, I. Abdolhosseini; Ziabari, A. Abdollahzadeh; Hieu, N. N.; Karbasizadeh, S. |
| 2022 | Biphenylene monolayer as a two-dimensional nonbenzenoid carbon allotrope: a first-principles study | Bafekry, A.; Faraji, M.; Fadlallah, M. M.; Jappor, H. R.; Karbasizadeh, S.; Ghergherehchi, M.; Gogova, D. |
| 2021 | A Dirac-semimetal two-dimensional BeN4: Thickness-dependent electronic and optical properties | Bafekry, A.; Stampfl, C.; Faraji, M.; Yagmurcukardes, M.; Fadlallah, M. M.; Jappor, H. R.; Ghergherehchi, M. |
| 2021 | Effect of adsorption and substitutional B doping at different concentrations on the electronic and magnetic properties of a BeO monolayer: a first-principles study | Bafekry, A.; Faraji, M.; Fadlallah, M. M.; Hoat, D. M.; Khatibani, A. Bagheri; Sarsari, I. Abdolhosseini; Ghergherehchi, M. |
| 2021 | Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer: A first-principles calculation | Bafekry, A.; Stampfl, C.; Naseri, M.; Fadlallah, Mohamed M.; Faraji, M.; Ghergherehchi, M.; Feghhi, S. A. H. |
| 2021 | Electronic and magnetic properties of two-dimensional of FeX (X = S, Se, Te) monolayers crystallize in the orthorhombic structures | Bafekry, A.; Sarsari, I. Abdolhosseini; Faraji, M.; Fadlallah, M. M.; Jappor, H. R.; Karbasizadeh, S.; Ghergherehchi, M. |
| 2021 | Electronic, optical and thermoelectric properties of a novel two-dimensional SbXY (X = Se, Te; Y = Br, I) family: ab initio perspective | Bafekry, A.; Faraji, M.; Fadlallah, M. M.; Hoat, D. M.; Jappor, H. R.; Sarsari, I. Abdolhosseini; Ghergherehchi, M. |
| 2021 | Erratum: Van der Waals heterostructure of graphene and germanane: Tuning the ohmic contact by electrostatic gating and mechanical strain(Physical Chemistry Chemical Physics (2021) DOI: 10.1039/D1CP03632G) | Bafekry, A.; Karbasizadeh, S.; Faraji, M.; Khatibani, A. Bagheri; Sarsari, I. Abdolhosseini; Gogova, D.; Ghergherehchi, M. |
| 2022 | Investigation of vacancy defects and substitutional doping in AlSb monolayer with double layer honeycomb structure: A first-principles calculation | Bafekry, A.; Faraji, M.; Karbasizadeh, S.; Jappor, H. R.; Sarsari, I. Abdolhosseini; Ghergherehchi, M.; Gogova, D. |
| 2022 | Monoelemental two-dimensional iodinene nanosheets: a first-principles study of the electronic and optical properties | Bafekry, A.; Stampfl, C.; Faraji, M.; Mortazavi, B.; Fadlallah, M. M.; Nguyen, Chuong, V; Fazeli, S. |
| 2021 | MoSi2N4 single-layer: a novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties | Bafekry, A.; Faraji, M.; Hoat, D. M.; Shahrokhi, M.; Fadlallah, M. M.; Shojaei, F.; Gogova, D. |
| 2021 | Novel two-dimensional AlSb and InSb monolayers with a double-layer honeycomb structure: a first-principles study | Bafekry, A.; Faraji, M.; Fadlallah, M. M.; Jappor, H. R.; Karbasizadeh, S.; Ghergherehchi, M.; Sarsari, I. Abdolhosseini |
| 2021 | A novel two-dimensional boron-carbon-nitride (BCN) monolayer: A first-principles insight | Bafekry, A.; Naseri, M.; Fadlallah, M. M.; Abdolhosseini Sarsari, I.; Faraji, M.; Bagheri, Khatibani, A.; Ghergherehchi, M. |
| 2021 | Novel two-dimensional ZnO2, CdO2 and HgO2 monolayers: a first-principles-based prediction | Faraji, M.; Bafekry, A.; Gogova, D.; Hoat, D. M.; Ghergherehchi, M.; Chuong, N. V.; Feghhi, S. A. H. |
| 2021 | Point defects in two-dimensional BeO monolayer: a first-principles study on electronic and magnetic properties | Bafekry, A.; Faraji, M.; Karbasizadeh, S.; Khatibani, A. Bagheri; Ziabari, A. Abdolahzadeh; Gogova, D.; Ghergherehchi, M. |
| 2021 | Prediction of two-dimensional bismuth-based chalcogenides Bi2X3(X = S, Se, Te) monolayers with orthorhombic structure: a first-principles study | Bafekry, A.; Faraji, M.; Fadlallah, M. M.; Jappor, H. R.; Hieu, N. N.; Ghergherehchi, M.; Gogova, D. |
| 2021 | Surface modification of titanium carbide MXene monolayers (Ti2C and Ti3C2) via chalcogenide and halogenide atoms | Faraji, M.; Bafekry, A.; Fadlallah, M. M.; Molaei, F.; Hieu, N. N.; Qian, P.; Gogova, D. |
