| Autor: |
Bafekry A; Department of Radiation Application, Shahid Beheshti University, 19839 69411 Tehran, Iran. bafekry.asad@gmail.com., Faraji M; TOBB University of Economics and Technology, Sogutozu Caddesi No. 43 Sogutozu, 06560, Ankara, Turkey., Fadlallah MM; Department of Physics, Faculty of Science, Benha University, 13518 Benha, Egypt., Hoat DM; Institute of Theoretical and Applied Research, Duy Tan University, Hanoi 100000, Vietnam.; Faculty of Natural Sciences, Duy Tan University, Da Nang 550000, Vietnam., Jappor HR; Department of Physics, College of Education for Pure Sciences, University of Babylon, Hilla, Iraq., Sarsari IA; Department of Physics, Isfahan University of Technology, Isfahan, 84156-83111, Iran., Ghergherehchi M; Department of Electrical and Computer Engineering, Sungkyunkwan University, 6419 Suwon, Korea. mitragh@skku.edu., Feghhi SAH; Department of Radiation Application, Shahid Beheshti University, 19839 69411 Tehran, Iran. bafekry.asad@gmail.com. |
| Abstrakt: |
Recent developments in the synthesis of highly crystalline ultrathin BiTeX (X = Br, Cl) structures [Debarati Hajra et al. , ACS Nano 14, 15626 (2020)] have led to the exploration of the atomic structure, dynamical stability, and electronic, optical, and thermoelectric properties of SbXY (X = Se, Te; Y = Br, I) monolayers via density functional calculations. The calculated phonon spectrum, elastic stability conditions, and cohesive energy verified the stability of the studied SbXY monolayers. The mechanical properties reveal that all studied monolayers are stable and brittle. Based on PBE (PBE + SOC) functional calculations, the SbXY monolayers are semiconductors with indirect bandgaps. The calculated bandgaps using HSE (HSE + SOC) for SbSeBr, SbSeI, SbTeBr, and SbTeI monolayers are between 1.45 and 1.91 eV, which are appealing for applications in nanoelectronic devices. The signature of the Rashba effect appears in the SbXY monolayer. The SbXY monolayers are visible-light active. Hole doping can be an efficient way to increase the electricity production of SbXY monolayers from waste heat energy. This study suggests that SbXY (X = Se, Te; Y = Br, I) monolayers represent promising new electronic, optical, and energy conversion systems. |
