2024/12/20 by A. Łusakowski, Łusakowski, A., P. Bogusławski +3
Engineering · Materials Science · #Advanced Semiconductor Detectors and Materials #Advanced Thermoelectric Materials and Devices #Chalcogenide Semiconductor Thin Films #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Other Condensed Matter (cond-mat.other)
paper · pdf · doi:10.48550/arxiv.2412.15512
openalex publication_date 2024/12/20 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Doping properties of Bi, Cr and Ag dopants in thermoelectric and topological materials PbTe and SnTe are analyzed based on density functional theory calculations in the local density approximations and the large supercell method. In agreement with experiment, in both PbTe and SnTe, Bi is a donor and Ag is an acceptor with a vanishing magnetic moment. In contrast, Cr is a resonant donor in PbTe, and an resonant acceptor in SnTe. We also consider the electronic structure of cation vacancies in PbTe and SnTe, since these abundant native defects induce p-type conductivity in both hosts. The quantitatively different impact of these dopants/defects on the host band structure of PbTe and SnTe (level energies, band splittings, band inversion, and a different level of hybridization between dopant and host states) is explained based on the group-theoretical arguments.