Thermoelectric Properties of BeO and MgO Monolayers from First-Principles Calculations

Abstract

First-principles calculations based on density functional theory were used to examine the thermoelectric characteristics of BeO and MgO monolayers in the current study. The energy gap range of these two monolayers reveals the insulating properties of BeO and the semiconductor properties of MgO which is in agreement with those of the previously reported results. Following the band structure and related structure parameters the BoltzTrap method was used to determine the electronic transport coefficients based on Boltzmann transport theory. Calculations relating to thermoelectric characteristics are found in this perspective, including those relating to the Seebeck coefficient, the electrical conductivity, the electronic thermal conductivity, electron heat capacity, Hall coefficient, magnetic susceptibility, and figure of merit The crystal structure, internal energy, and electronegativity all have an impact on the characteristics of heat transport since there is a possibility of variable atomic diameters and the different in electron localization function. The MgO monolayer has a somewhat higher figure of merit than BeO due to MgO’s higher electron conductivity in comparison to BeO and its lower electron thermal conductivity values. The new findings can provide a fundamental understanding of thermoelectric transport and related applications for both BeO and MgO monolayers.