| Autor: |
Bafekry A; Department of Radiation Application, Shahid Beheshti University, Tehran, 19839 69411, 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, Benha, 13518, 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., Khatibani AB; Nano Research Lab, Lahijan Branch, Islamic Azad University, Lahijan, Iran., Sarsari IA; Department of Physics, Isfahan University of Technology, Isfahan, 84156-83111, Iran., Ghergherehchi M; Department of Electrical and Computer Engineering, Sungkyunkwan University, Suwon, 16419, Korea. mitragh@skku.edu. |
| Abstrakt: |
The 2D form of the BeO sheet has been successfully prepared (Hui Zhang et al ., ACS Nano , 2021, 15 , 2497). Motivated by these exciting experimental results on the 2D layered BeO structure, we studied the effect of the adsorption of B atoms on BeO (B@BeO) and substitutional B atoms (B-BeO) at the Be site at different B concentrations. We investigated the structural stability and the mechanical, electronic, magnetic, and optical properties of the mentioned structures using first-principles calculations. We found out that hexagonal BeO monolayers with adsorbed and dopant B atoms have different mechanical stabilities at different concentrations. B@BeO and B-BeO monolayers are brittle structures, and B@BeO structures are more rigid than B-BeO monolayers (at the same B concentration). The adsorption and the formation energy per B atom decrease as the B concentration increases. In comparison, the work function increases when increasing the B concentration. The work function of B@BeO is higher than the corresponding value of B-BeO (at the same B concentration). The magnetic moment linearly increases as the B concentration increases. BeO is a semiconductor with an indirect bandgap of 5.3 eV. The B@BeO and B-BeO structures are semiconductors, except for 3B-BeO (14.2% doped concentration), which is a metal. The bandgap is 1.25 eV for most of the adsorbed atom concentrations. For B-BeO, the bandgap decreases to zero at a concentration of 14.2%. The bandgap of the B-BeO monolayer at different B concentrations is smaller than the corresponding values of the B@BeO monolayer, which indicates that B substitutional doping has a greater effect on the electronic structure of the BeO monolayer than B adsorption doping. We investigated the optical properties, including the dielectric function and absorption coefficient. The results indicate good optical absorption in the range of infrared and ultraviolet energies for the B adsorbed and doped BeO monolayer. |
