PAW mediated ab initio simulations on linear response phonon dynamics of anisotropic black phosphorous monolayer for thermoelectric applications

TL;DR

This study uses ab initio simulations and density functional perturbation theory to analyze phonon dynamics and thermoelectric properties of anisotropic black phosphorous monolayer, revealing orientation-dependent transport behavior.

Contribution

It introduces a generalized DFPT approach combined with Boltzmann transport theory for 2D black phosphorous, providing detailed insights into its thermoelectric properties.

Findings

Thermoelectric figure of merit reaches 0.074 at 300 K and 0.152 at 500 K.

Lattice thermal conductivity is 37.15 W/mK at room temperature.

Transport properties depend on crystal orientation and structural anisotropy.

Abstract

The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to describe the electron-phonon interaction in two-dimensional (2D) black phosphorous monolayer using generalized density functional perturbation theory (DFPT) with Boltzmann transport theory (BTE). Subsequently, linear response phonon dynamic behaviour in terms of conductivities, seebeck coefficients and transport properties are focused for its thermoelectric application. The analysis reveals the crystal orientation dependence via structural anisotropy and the density of states of the monolayer structure. Momentum dependent phonon population dynamics along with the phonon linewidth are efficient in terms of reciprocal space electronic states. The optimized values of thermal conductivities of electrons and Seebeck coefficients act as driving force to modulate thermoelectric effects. Figure of merit is calculated to be 0.074 at 300 K and 0.152 at 500 K of the MLBP system as a function of the power factor. The value of lattice thermal conductivity is 37.15 W/mK at room temperature and follows the inverse dependency with temperature. With the anticipated superior performance, profound thermoelectric applications can be achieved particularly in the monolayer black phosphorous system.