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

## TL;DR

This study compares the thermoelectric properties of graphene-like BX monolayers (X= P, As, Sb), revealing that BAs and BSb exhibit high ZT values above 3.0 due to low thermal conductivity and strong electron transport, promising for thermoelectric applications.

## Contribution

It provides a first-principles analysis of thermoelectric performance in BX monolayers, highlighting the impact of bond anharmonicity on phonon scattering and thermoelectric efficiency.

## Key findings

- BAs and BSb monolayers have low lattice thermal conductivities.
- Maximum ZT values above 3.0 are achievable in BAs and BSb.
- BSb shows similar p- and n-type thermoelectric performance along the armchair direction.

## 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 and 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 affects that of electrons. 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 values above 3.0 can be achieved in both BAs and BSb monolayers at optimized carrier concentrations. Interestingly, very similar p- and n-type thermoelectric performance is observed in the BSb monolayer along the armchair direction, which is of vital importance in the fabrication of thermoelectric modules with comparable efficiencies.

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Source: https://tomesphere.com/paper/1902.10992