First-principles study of structural disorder, site preference, chemical bonding and transport properties of Mg-doped tetrahedrite
Krzysztof Kapera,
Andrzej Kolezynski
Abstract:Tetrahedrite-based (Cu 12 Sb 4 S 13 ) materials are candidates for good thermoelectric generators due to their intrinsic, very low thermal conductivity and high power factor. One of the current limitations is virtual absence of tetrahedrites exhibiting n-type conductivity. In this work, first-principles calculations are carried out to study Mg-doped tetrahedrite, Mg x Cu 12 Sb 4 S 13 with possibility of predicting n-type material in mind. Different concentrations and modifications of the structure are investig… Show more
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