Band structure and carrier effective masses of boron arsenide: effects of quasiparticle and spin-orbit coupling corrections

Abstract

We determine the fundamental electronic and optical properties of the high-thermal-conductivity III-V semiconductor boron arsenide (BAs) using density functional and many body perturbation theory including quasiparticle and spin-orbit coupling corrections. We find that the fundamental band gap is indirect with a value of 2.049 eV, while the minimum direct gap has a value of 4.135 eV. We calculate the carrier effective masses and report smaller values for the holes than the electrons, indicating higher hole mobility and easier p-type doping. The small difference between the static and high frequency dielectric constants indicates that BAs is only weakly ionic. We also observe that the imaginary part of the dielectric function exhibits a strong absorption peak, which corresponds to parallel bands in the band structure. Our estimated exciton binding energy of 43 meV indicates that excitons are relatively stable against thermal dissociation at room temperature. Our work provides theoretical insights on the fundamental electronic properties of BAs to guide experimental characterization and device applications.

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