The high thermal conductivity and ambipolar mobility of cubic boron arsenide (BAs) make it a promising material for electronic devices that require efficient heat dissipation. For practical applications of BAs, searching for optimal dopants to realize controlled doping is a central issue. This work systematically explores substitution impurities ${\mathrm{C}}_{\mathrm{As}}$, ${\mathrm{Si}}_{\mathrm{As}}$, ${\mathrm{Ge}}_{\mathrm{As}}$, and ${\mathrm{Be}}_{\mathrm{B}}$ that can act as acceptors in BAs. The formation energy and optimal growth condition for each impurity are determined. Converged ionization energies of the impurities are obtained by the potential patching method with large supercells containing over ${10}^4$ atoms. The thermal conductivity of doped BAs is evaluated by combining a machine-learning force field and the Green-Kubo method. ${\mathrm{Be}}_{\mathrm{B}}$ is identified as a superior dopant for heavy $p$-type doping in BAs. Due to its low formation and ionization energies, ${\mathrm{Be}}_{\mathrm{B}}$ has a good solubility in BAs and is able to introduce $\sim {10}^{20}{\mathrm{cm}}^{-3}$ hole density. Meanwhile, in the ${\mathrm{Be}}_{\mathrm{B}}$ heavy doping region, BAs maintains a high thermal conductivity. These good properties stem from the small mismatch in atomic size and mass between Be and B. The findings can be helpful for the doping control of BAs.

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• Doping effects
• Thermal conductivity
• Doped semiconductors
• Density functional calculations
• Molecular dynamics