Ab initio study of thermoelectric transport properties of pure and doped quaternary compounds

摘要: Recent experiments on thermoelectric characterization of doped quaternary compounds sattanite or kesterite-type ${\text{Cu}}_{2}{\text{ZnSnSe}}_{4}$, ${\text{Cu}}_{2}{\text{ZnSnS}}_{4}$, and ${\text{Cu}}_{2}{\text{CdSnSe}}_{4}$, show promise for their use as bulk thermoelectrics. In this paper we present discuss the energetic, electronic, transport properties several tetrahedrally bonded ${\text{Cu}}_{2}Q\text{Sn}{X}_{4}$, where $Q=\text{Zn},\text{Cd}$; $X=\text{S},\text{Se},\text{Te}$ alloyed/doped structures, Cu at $Q$ sites $M$ $(M=\text{Al},\text{Ga},\text{In})$ Sn sites, elucidating performance. our calculations, using density-functional theory Boltzmann equations, determine Seebeck coefficients, conductivities, power factors, a simple measure ``maximum'' $ZT$ each compound experimentally amenable doping levels. Based electronic-structure property conclude that base similar potential materials to characterized one.