双轴应变对MoS₂/WS₂异质结热电性能的影响

Low dimension is an effective way to improve the thermoelectric properties of materials. In this paper, the first principle based on density functional theory and deformation potential theory are employed to study the band structure and thermoelectric properties of MoS₂/WS₂ heterostructure. The results show that the heterostructure has an indirect band gap of 1.10 eV, and the stacking modes have little effect on the band structure of the heterostructure. Biaxial strain can tune the band structure and further affect the Seebeck coefficient and conductivity. The power factors of n-type and p-type doping systems are significantly increased under the compressive strain of 1% and 3%, respectively. This work indicates that biaxial strain is an effective method to improve the thermoelectric properties of heterostructure.