半导体材料的有效掺杂可为半导体器件的成功应用提供保障。理论上，通过计算缺陷形成能和电荷转移能级可以预测掺杂的难易性以及缺陷能级的深浅性。基于密度泛函理论，结合二维带电缺陷计算方法，系统计算二维BN材料中四种(CB，SiB，GeB，SnB)潜在n型掺杂体系的缺陷性质。结果表明，CB(SnB)体系最稳定价态为+1价(-1价)和0价，而SiB，GeB体系最稳定价态为+1价，0价和-1价，CB,SiB与GeB体系相应的施主离子化能为2.00 eV，3.57 eV和4.06 eV，均表现为深能级施主，很难为BN提供n型载流子。另外，CB体系在宿主BN为p型掺杂时+1价态具有负形成能，将会严重降低BN p型掺杂效率及空穴导电率。该研究结果可为实验上对二维BN进行掺杂尝试提供理论依据。

The effective doping of semiconductor materials can guarantee the successful application of semiconductor devices. Theoretically, the difficulty of doping and the depth of defect level can be predicted by calculating the defect formation energy and charge transition energy level. The defect properties of four potential substitutional n-doping systems (CB, SiB, GeB,SnB,) in two-dimensional (2D) BN were systematically calculated based on density functional theory and combined with two-dimensional charged defect calculation method. The results show that the most stable valence states of CB(SnB) system are +1(-1) and 0 valence, while the most stable valence states of SiB and GeB system are +1, 0 and -1 valence. The corresponding donor ionization energies of CB, SiB and GeB systems are 2.00 eV, 3.57 eV and 4.06 eV, they all show deep level donors, and it is difficult to provide n-type carriers for h-BN. In addition, in p-type doped host h-BN, CB system has negative formation energy and +1 valence, which will seriously reduce the p-type doping efficiency and hole conductivity of h-BN. The results provide a theoretical basis for experimental doping of 2D h-BN.