A comparative study of the thermoelectric performance of graphene-like BX (X = P, As, Sb) monolayers

Abstract

The electronic and phonon transport properties of graphene-like boron phosphide (BP), boron arsenide (BAs), and boron antimonide (BSb) monolayers are investigated using first-principles calculations combined with the Boltzmann theory. By considering both the phonon–phonon and electron–phonon scatterings, we demonstrate that the strong bond anharmonicity in the BAs and BSb monolayers can dramatically suppress the phonon relaxation time but hardly affect that of electron. As a consequence, both systems exhibit comparable power factors with that of the BP monolayer but much lower lattice thermal conductivities. Accordingly, a maximum ZT value above 3.0 can be realized in both BAs and BSb monolayers at optimized carrier concentration. Interestingly, very similar p - and n-type thermoelectric performance is observed in the BSb monolayer along the zigzag direction, which is of vital importance in the fabrication of thermoelectric modules with comparable efficiencies.