Effect of biaxial tensile strain on the thermoelectric properties of monolayer ZrTiCO2

Abstract

Abstract Using ab-initio calculation principle calculations, we investigate the effect of biaxial tensile strain on the stability and electronic properties of the two-dimensional double transition metal MXenes ZrTiCO2. The monolayer ZrTiCO2 has stability and semiconducting properties under different strain conditions. The results of thermoelectric properties under other strain conditions calculated by Boltzmann transport theory and Slack model show that biaxial tensile strain can improve the electrical transport properties of monolayer ZrTiCO2 materials and lead to the decrease of lattice thermal conductivity. The thermoelectric efficiency of a material can be evaluated using the figure of merit ZT. The n-type ZrTiCO2 has a maximum ZT value of 1.49 at 900 K without adding biaxial strain and reaches a ZT value of 2.86 with 2% biaxial strain. The monolayer ZrTiCO2 material has the potential to become a thermoelectric material, and its thermoelectric properties can be improved by biaxial tensile strain.