Stability and thermoelectric properties of the MgO monolayers under tensile and compressive strain

Abstract

In this study, the stability and thermoelectric properties of MgO (111) and (100) monolayers under compressive and tensile strain were investigated by density functional theory. The flat MgO (111) revealed to be stable against a biaxial and uniaxial tensile strain of up to ε = 15% and compressive strain of up to ε = −2% for biaxial strain and −5% for uniaxial strain. The rumbled MgO (100) showed stability for the only tensile strain of up to 8%. The thermoelectric properties of the MgO monolayers predict the figure of merit of about unity in both n- and p-type doping regions which found to be promising for practical application of MgO monolayers in thermoelectric devices.