[21a-C102-1~11] 9.4 Thermoelectric conversion

[21a-C102-10] Energy Dependence of Thermoelectric Properties in Transition Metal Dichalcogenide Nanosheets by Density Functional Theory

〇(M1)Daiki Yoshida¹, Katsuaki Hashikuni¹, Hiroaki Anno¹ (1.Sanyo-Onoda City Univ.)

Keywords:Density Functional Theory, thermoelectric conversion, titanium disulfide

The layer number dependence and electron energy dependence of thermoelectric properties in titanium disulfide nanosheets (called “titanium disulphenes”) with a layered crystal structure were investigated by density functional theory calculations using the non-equilibrium Green’s function method. The optimal electron energy corresponding to the optimal carrier density that maximizes the figure of merit Z_eT value when the lattice thermal conductivity set to zero was identified from the electron energy dependence of thermoelectric properties. The calculations also revealed that the Seebeck coefficient and Z_eT increase as the number of nanosheet layers decreases.