Native Point Defects in Monolayer Hexagonal Boron Phosphide from First Principles

Autor: Zijiang Luo, Yang Xiuzhang, Bing Lv, Zhao Ding, Zhibin Gao, Ma Yuandong, Xuefei Liu
Rok vydání: 2020
Předmět:
Zdroj: Journal of Electronic Materials. 49:5782-5789
ISSN: 1543-186X
0361-5235
DOI: 10.1007/s11664-020-08357-7
Popis: In this paper, we have investigated the electronic and magnetic properties of four types of native defects under neutral and charged states in a hexagonal boron phosphide (h-BP) monolayer, including boron vacancy ( $$ V_{\rm{B}} ) $$ , phosphorus vacancy ( $$ V_{\rm{P}} ) $$ , boron on the phosphorus site ( $$ B_{\rm{P}} ) $$ and phosphorus on the boron site ( $$ P_{\rm{B}} ) $$ within the framework of the density functional theory. For the four types of defects, various charge states were investigated, and only 0 and 1 + charge states for all defects are stable within the electronic chemical potential range (i.e. Fermi level range). It is found that $$ B_{\rm{P}} $$ with the smallest defect formation energy is the most stable defect under both phosphorus-rich and -poor conditions in the whole range of electronic chemical potential. $$ V_{\rm{P}} $$ and $$ P_{\rm{B}} $$ are found to be shallow donors (i.e. 1 +/0) but could not be effectively introduced into the h-BP monolayer due to a rather high formation energy, while $$ V_{\rm{B}} $$ and $$ B_{\rm{P}} $$ are found to be holes trap centers. Especially, $$ B_{\rm{P}} $$ with a low defect formation energy, will be produced easily and seriously affect the p-type doping efficiency and conductivity of h-BP. Additionally, $$ V_{\rm{B}} $$ and $$ V_{\rm{P}} $$ induce a nonzero magnetic moment while $$ P_{\rm{B}} $$ and $$ B_{\rm{P}} $$ show non-magnetic nature in the h-BP monolayer.
Databáze: OpenAIRE
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