Ab initio studies of electronic structure of defects on the Te sites in PbTe

Salameh Ahmad, S. D. Mahanti, M. G. Kanatzidis

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Ab initio electronic structure calculations have been carried out to understand the nature of anionic defect states in PbTe. We find that Te vacancies strongly perturb the electronic density of states (DOS) near the band gap region. New states of predominantly Pb p character appear in the band gap. Iodine is an ideal substitutional defect and a donor. Sulpher and Selenium do not affect the states near the conduction band minimum but suppress the DOS near the valence band maximum. These results have important implications on the thermoelectric properties of PbTe and PbTe xM 1-x (M=S, Se) ternary systems.

Original languageEnglish
Title of host publicationMaterials Research Society Symposium Proceedings
Pages161-166
Number of pages6
Publication statusPublished - 2006
Event2005 Materials Research Society Fall Meeting - Boston, MA, United States
Duration: Nov 28 2005Dec 1 2005

Publication series

NameMaterials Research Society Symposium Proceedings
Volume886
ISSN (Print)0272-9172

Other

Other2005 Materials Research Society Fall Meeting
CountryUnited States
CityBoston, MA
Period11/28/0512/1/05

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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    Ahmad, S., Mahanti, S. D., & Kanatzidis, M. G. (2006). Ab initio studies of electronic structure of defects on the Te sites in PbTe. In Materials Research Society Symposium Proceedings (pp. 161-166). (Materials Research Society Symposium Proceedings; Vol. 886).