Electronic Structure and Transport Properties of Doped Lead Chalcogenides from First Principles
Piotr Śpiewak , Krzysztof Kurzydłowski
AbstractThe structural and electronic properties of lead chalcogenides PbX (X=S, Se, and Te) are investigated by first-principles calculations based on the range-separated hybrid functionals and semilocal generalized gradient approximation. It is found that an accurate band structure description requires the hybrid functional with the spin-orbit coupling included. Using this approach, the band structure of lead telluride and doped lead selenide are calculated, and its influences on the transport properties are discussed.
|Journal series||MRS Advances, ISSN , e-ISSN 2059-8521|
|Publication size in sheets||0.3|
|Score|| = 0.0, 17-12-2019, ArticleFromJournal|
= 0.0, 17-12-2019, ArticleFromJournal
|Publication indicators||= 0; = 0|
* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.