Influence of biaxial strain on thermal electric conductivity and seebeck coefficient in single-layer FeCl2

We performed non-collinear first-principles calculations to inspect the effect of biaxial strain on thermal electric conductivities and Seebeck coefficients in ferromagnetic single-layer FeCl2. The calculations were carried out close to the Curie temperature in single layer FeCl2 by applying the semi-classical Boltzmann transport. We found the dependence of thermal electric conductivities and Seebeck coefficients on the biaxial strain, indicating that these properties can be controlled by strain even though the trends of the effects are different. We also found that hole or electron doping can move to gain the highest thermal electric conductivity and Seebeck coefficient. This justifies that the single-layer FeCl2 may be applied for thermoelectricity.