Native Point Defects in Monolayer Hexagonal Boron Phosphide from First Principles
- PDF / 1,539,502 Bytes
- 8 Pages / 593.972 x 792 pts Page_size
- 84 Downloads / 193 Views
https://doi.org/10.1007/s11664-020-08357-7 Ó 2020 The Minerals, Metals & Materials Society
Native Point Defects in Monolayer Hexagonal Boron Phosphide from First Principles ZIJIANG LUO,1 YUANDONG MA,1 XIUZHANG YANG,1 BING LV,2 ZHIBIN GAO,3 ZHAO DING,4,5 and XUEFEI LIU 2,6 1.—School of Information, Guizhou University of Finance and Economics, Guiyang 550025, China. 2.—Key Laboratory of Low Dimensional Condensed Matter Physics of Higher Educational Institution of Guizhou Province, School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550025, China. 3.—Department of Physics, National University of Singapore, Singapore 117551, Republic of Singapore. 4.—College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China. 5.—e-mail: [email protected]. 6.—e-mail: [email protected]
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 (VB Þ, phosphorus vacancy (VP Þ, boron on the phosphorus site (BP Þ and phosphorus on the boron site (PB Þ 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 BP 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. VP and PB 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 VB and BP are found to be holes trap centers. Especially, BP with a low defect formation energy, will be produced easily and seriously affect the p-type doping efficiency and conductivity of h-BP. Additionally, VB and VP induce a nonzero magnetic moment while PB and BP show non-magnetic nature in the h-BP monolayer. Key words: h-BP, vacancy, two-dimensional material, anti-site, native point charge defect, DFT computations
INTRODUCTION Boron phosphide (BP) has previously been proven to be stable in a cubic zinc-blende bulk structure at room temperature1,2 and also was found to have promising mechanical, thermal, and electrical properties,3 as well as n- and p-type doping ability.4 Additionally, BP film is of interest for the development of a high-efficiency solid-state thermal neutron detector. Li et al. have reported that BP films can be grown on silicon carbide with vicinal steps and found that the films are epitaxial in the near-
(Received April 10, 2020; accepted July 24, 2020)
interface region but deviate from epitaxial growth as the film develops.5 These outstanding properties of bulk or film BP make it attractive for various electronic device applications. In addition, Feng et al. have produced micron-sized cubic BP particles with high purity and structural stability succe
Data Loading...
