A first-principles study on the electrical conductivity of Ag2S1−xSex (x = 0, 0.25, 0.5): Electron–phonon coupling

The development of flexible thermoelectric devices is gradually attracting increasing attention, particularly in the field of material design. In this study, we use first-principles calculations combined with Boltzmann equations to study the electronic and transport properties of Ag2S1−xSex, a key material with many important properties and extraordinary ductility, as well as a wide range of thermoelectric applications. The effect of Se alloying on the electronic structure of Ag2S and defect formation is investigated, and the role of alloying in increasing the n-type carrier concentration is discussed. The electron–phonon coupling approximation is used to reproduce the experimentally observed transport properties reasonably well, which shows that this scattering model is suitable for predicting the transport properties of semiconductors in thermoelectric applications.