Simultaneously high electron and hole mobilities in cubic boron-V compounds: BP, BAs, and BSb

Abstract

Through first-principles calculations, the phonon-limited transport properties of cubic boron-V compounds (BP, BAs, and BSb) are studied. We find that the high optical phonon frequency in these compounds leads to the substantial suppression of polar scattering and the reduction of intervalley transition mediated by large-wave-vector optical phonons, both of which significantly facilitate charge transport. We also discover that BAs simultaneously has a high hole mobility (2110cm[superscript 2]/Vs) and electron mobility (1400cm[superscript 2]/Vs) at room temperature, which is rare in semiconductors. Our findings present insight into searching high mobility polar semiconductors, and point to BAs as a promising material for electronic and photovoltaic devices in addition to its predicted high thermal conductivity.