title: Theoretical understanding on band engineering of Mn-doped lead chalcogenides PbX (X = Te, Se, S).
abstract: Electronic structures of Mn-doped PbX (X = Te, Se, S) are investigated by first-principles calculations. It is found that the Mn-doping in PbTe enlarges the band gap and increases the valence bands degeneracy, showing good agreement with experimental measurements. This band adjustment is demonstrated to be from the anti-bonding of Te-p and Mn-d orbitals. Along the series of PbTe-PbSe-PbS, the band modification of Mn-doping undergoes a gradual transition from multiple valence bands type to resonant states type, owing to the downwards shifted anion-p orbitals. This work provides essential understandings on the band engineering of Mn-doped lead chalcogenides thermoelectric materials.
authors: Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, People's Republic of China.
authors: Xiaojian
authors: X
authors: Tan
authors: Hezhu
authors: H
authors: Shao
authors: Tianqi
authors: T
authors: Hu
authors: Guo-Qiang
authors: GQ
authors: Liu
authors: Shang-Fen
authors: SF
authors: Ren