Study of Structural, Electronic and Thermoelectric Properties of ZrP2 monolayer

Abstract

The structural, electronic and thermoelectric properties of ZrP2 monolayer is studied using density functional theory and Boltzmann transport theory. The electronic band structure calculations demonstrate that this monolayer is a direct band gap semiconductor (Eg= 0.78 eV). The ZrP2 monolayer has hexagonal lattice structure, having a lattice constant 3.04 Å. The energetic, mechanical and dynamic stability of the ZrP2 monolayer is checked and it is found to be stable. The transport coefficients are calculated using Boltztrap code. The lattice thermal conductivity is calculated using Slack’s equation and found to be very low at room temperature. High value of power factor and low value of thermal conductivity play an essential role in boosting the thermoelectric efficiency of the ZrP2 monolayer. The n-type (p-type) monolayerhas a ZT value of 0.78 (1.12) at 500 K. The ZrP2 monolayer is an ideal candidate to be used in the manufacturing of thermoelectric devices.