Impacts of Point Defects on Shallow Doping in Cubic Boron Arsenide: A First Principles Study

Abstract

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$_\text{B}$ and Si$_\text{As}$, and on n-type doping of Si$_\text{B}$ and Se$_\text{As}$. We found that the most favorable point defects formed by C, O, and Si are C$_\text{As}$, O$_\text{B}$O$_\text{As}$, Si$_\text{As}$, C$_\text{As}$Si$_\text{B}$, and O$_\text{B}$Si$_\text{As}$, which have formation energies of less than $1.5$ eV. While the O impurity detrimentally affects both n- and p-type dopings, C and Si impurities are harmful for n-type dopings. Interestingly, the antisite defect pair As$_\text{B}$B$_\text{As}$ 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.