Impacts of point defects on shallow doping in cubic boron arsenide: A first principles study

Cubic boron arsenide (BAs) stands out as a promising material for advanced electronics, thanks to its exceptional thermal conductivity and ambipolar mobility. However, effective control of p- and n-type doping in BAs poses a significant challenge, mostly as a result of the influence of defects. In the present study, we employed density functional theory (DFT) to explore the impacts of the common point defects and impurities on p-type doping of Be_B and Si_As, and on n-type doping of Si_B and Se_As. We found that the most favorable point defects formed by C, O, and Si are C_As, O_BO_As, Si_As, C_AsSi_B, and O_BSi_As, which have formation energies of less than 1.5eV. While the O impurity detrimentally affects both p- and n-type dopings, C and Si impurities are harmful for n-type dopings, making n-type doping a potential challenge. Interestingly, the antisite defect pair As_BB_As benefits both p- and n-type doping. The doping limitation analysis presented in this study can potentially pave the way for strategic development in the area of BAs-based electronics.