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.

在这项研究中，通过密度泛函理论研究了MgO（111）和（100）单层在压缩和拉伸应变下的稳定性和热电性能。扁平MgO（111）表现出对高达ε= 15％的双轴和单轴拉伸应变稳定，对于双轴应变和ε-5％的压缩应变，对于双轴应变和-5％的单轴应变都稳定。粉碎的MgO（100）仅对高达8％的拉伸应变表现出稳定性。MgO单层的热电特性可预测在n型和p型掺杂区域中约1的品质因数，这对于将MgO单层实际应用在热电器件中是很有希望的。