Abstract
Cubic boron nitride is an ultrawide-bandgap semiconductor with potential applications in high-power electronics, ultraviolet optoelectronics, and quantum information science. Many of those applications are predicated on the ability to control doping. Using hybrid-functional first-principles calculations, we systematically explore potential donors including group-IV (C, Si, and Ge) and group-VI (O, S, and Se) elements, as well as Li and F. We also address the role of compensation either by substitution on the wrong site or due to native point defects. We identify SiB and ON as promising dopants, as they have the lowest formation energies and do not suffer from self-compensation. However, compensation by boron vacancies, which act as deep acceptors, poses a challenge. We discuss strategies to mitigate these effects.
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