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.

在本文中，我们研究了六角形磷化硼（h-BP）单层中性和带电状态下四种类型的天然缺陷的电子和磁性，包括硼空位（\（V _ {\ rm {B}}） \），磷空位（\（V _ {\ rm {P}}）\），磷位点上的硼（\（B _ {\ rm {P}}）\）和硼位点上的磷（\（P_ { \ rm {B}}）\）在密度泛函理论的框架内。对于四种类型的缺陷，研究了各种电荷状态，并且所有缺陷的仅0和1 +电荷状态在电子化学势范围（即费米能级范围）内稳定。发现\（B _ {\ rm {P}} \）在整个电子化学势范围内，具有最小缺陷形成能的元素在富磷和贫磷条件下都是最稳定的缺陷。发现\（V _ {\ rm {P}} \）和\（P _ {\ rm {B}} \）是浅的供体（即1 + / 0），但不能有效地引入h-BP单层由于相当高的地层能量，发现\（V _ {\ rm {B}} \）和\（B _ {\ rm {P}} \）是空穴陷阱的中心。特别是，容易产生缺陷形成能量低的\（B _ {\ rm {P}} \），并且严重影响h-BP的p型掺杂效率和电导率。此外，\（V _ {\ rm {B}} \）和\（V _ {\ rm {P}} \）感应非零磁矩，而\（P _ {\ rm {B}} \）和\（B _ {\ rm {P}} \）在h-BP单层中显示非磁性。