Ab initio study of electronic and thermoelectric properties of a new B2CO monolayer

Abstract

In this work, we present the thermoelectric properties of a novel two-dimensional (2D) B2CO monolayer obtained using first principles calculations. We investigated the electronic band structure and density of states based on density functional theory and using the QUANTUM ESPRESSO computational package. Thermoelectric properties were calculated using the semiclassical Boltzmann transport equation in relaxation time approximation and within Boltztrap computational package. These electrical transport properties include the electrical conductivity coefficients (sigma), thermal conductivity (κe), the Seebeck coefficient (S) and dimensionless figure of merit (ZT), which are suitable for designing thermoelectric devices. According to our results, two-dimensional (2D) B2CO monolayer indicates an indirect band gap semiconductor with value of 1.68 eV. The numerical results show almost isotropic transport properties for the 2D B2CO monolayer. In particular, the thermoelectric study shows a good thermoelectric performance of the 2D B2CO monolayer with high figure of merit, so that, the nanostructure of B2CO is an n-type semiconductor and Seebeck coefficient and figure of merit at room temperature were obtained as -2595 µV/K and 1, respectively.