Point defects and dopants of boron arsenide from first-principles calculations: donor compensation and doping asymmetry

Abstract

We apply hybrid density functional theory calculations to identify the formation energies and thermodynamic charge transition levels of native point defects, common impurities, and shallow dopants in BAs. We find that boron-related defects such as V_B, B_As, B_i-V_B complexes, and antisite pairs are the dominant intrinsic defects. Native BAs is expected to exhibit p-type conduction due to the acceptor-type characteristics of V_B and B_As. Among the common impurities we explored, we found that C substitutional defects and H interstitials have relatively low formation energies and are likely to contribute free holes. Interstitial hydrogen is surprisingly also found to be stable in the neutral charge state. Be_B, Si_As and Ge_As are predicted to be excellent shallow acceptors with low ionization energy (< 0.03 eV) and negligible compensation by other point defects considered here. On the other hand, donors such as Se_As, Te_As, Si_B, and Ge_B have a relatively large ionization energy (~0.15 eV) and are likely to be passivated by native defects such as B_As and V_B, as well as C_As, H_i, and H_B. The hole and electron doping asymmetry originates from the heavy effective mass of the conduction band due to its boron orbital character, as well as from boron-related intrinsic defects that compensate donors.

References in corpus (5)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Phonons and related properties of extended systems from density-functional perturbation theory
• BAs and boride III-V alloys
• Band structure and carrier effective masses of boron arsenide: effects of quasiparticle and spin-orbit coupling corrections
• Antisite pairs suppress the thermal conductivity of BAs

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• Impacts of Point Defects on Shallow Doping in Cubic Boron Arsenide: A First Principles Study
• Strong Temperature Dependence of Thermal Conductivity in High-Purity Cubic Boron Arsenide