Finite-momentum excitons and the role of electron–phonon couplings in the electronic and phonon transport properties of boron arsenide

The emerging semiconductor boron arsenide (BAs) with high thermal conductivity has attracted much attention recently, due to its promising application to overcome the bottleneck of high-density heat generated in power electronics and optoelectronic devices. In this work, based on first-principles calculations, we find that cubic BAs possesses high intrinsic electron/hole mobilities and the ionized impurity scattering plays a more important role in carrier scattering, compared with other scattering processes. The mobilities can be significantly enhanced by 14.9% and 76.2% for electrons and holes, respectively, by strain engineering. The investigation of the optoelectronic properties of indirect semiconductor cubic BAs by considering the many-body excitonic effects reveals that the contribution from finite-momentum excitons to optical properties is larger for photon energy ranging from 2.25 eV to 3.50 eV, compared with that from zero-momentum excitons. Finally, we observe that the phonon–electron couplings to total lattice thermal conductivities are non-trivial at low temperatures. These findings provide new insight into the transport and optoelectronic properties of cubic BAs, which are beneficial for the acceleration of the application of this revolutionary thermal management material.