Author(s): Islam, MR (Islam, Md. Rasidul); Liu, K (Liu, Kong); Wang, ZJ (Wang, Zhijie); Qu, SC (Qu, Shengchun); Zhao, C (Zhao, Chao); Wang, XH (Wang, Xiaohui); Wang, ZG (Wang, Zhanguo)

Source: CHEMICAL PHYSICS Volume: 542 Article Number: 111054 DOI: 10.1016/j.chemphys.2020.111054 Published: FEB 1 2021

Abstract: The structural and electronic properties of various defects and doping effects in the monolayer BP have been systematically investigated using density-functional theory (DFT). It is shown that the monolayer BP is a planar compound with a direct bandgap value of 0.87 eV. For the B vacancy, the direct bandgap values are 0.912 eV, whereas the indirect bandgap value is 0.852 eV for the P vacancy. The structure remains a direct bandgap semiconductor, and the bandgap values are 0.53 eV, 0.72 eV, and 0.68 eV, respectively, for B anti-site, P anti-site, and exchange defects. Finally, we have found the direct bandgap values of 0.91 eV, 0.93 eV, and 0.96 eV with Al, Ga, and In dopant atoms into the monolayer BP structure, respectively. These results provide strategies on modifying the properties of monolayer BP, which will be favorable to the novel optoelectronic device applications.

Accession Number: WOS:000609493100004

ISSN: 0301-0104

eISSN: 1873-4421

Full Text: https://www.sciencedirect.com/science/article/pii/S0301010420311794?via%3Dihub