Abstract
CuAgSe has been considered as a promising thermoelectric material because of its high mobility and low thermal conductivity. The superior performance of CuAgSe is closely related to its crystal structure and electric properties. In this work, the stabilities and electronic structures of different three CuAgSe subcells have been theoretically investigated using Vienna Ab initio Simulation Package (VASP) with DFT calculations. We found that the different occupations of copper atoms would affect the stability and electronic structures of CuAgSe subcells. The various directions of Cu-Se chain in neighbor layers will result in different stabilities and electronic properties.
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