First principles calculations on the thermoelectric properties of bulk Au<sub>2</sub>S with ultra-low lattice thermal conductivity

First principles calculations on the thermoelectric properties of bulk Au₂S with ultra-low lattice thermal conductivity

Wu Y Y^{1, 2, 3}, Zhu X L^{2, 3}, Yang H Y⁴, Wang Z G⁵, Li Y H^{1, ‡}, Wang B T^{2, 3, 6, §}

(a) Crystal structure of bulk Au₂S (Au: orange; S: yellow). (b) Total and partial densities of states and band structure of Au₂S calculated with PBE. The Fermi level is set at zero.