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

Salameh Ahmad, S. D. Mahanti, Mercouri 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
Volume886
Publication statusPublished - 2006
Event2005 Materials Research Society Fall Meeting - Boston, MA, United States
Duration: Nov 28 2005Dec 1 2005

Other

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

Fingerprint

Electronic structure
Energy gap
Defects
Electronic density of states
Selenium
Ternary systems
Valence bands
Conduction bands
Iodine
Vacancies

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

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 (Vol. 886, pp. 161-166)

Ab initio studies of electronic structure of defects on the Te sites in PbTe. / Ahmad, Salameh; Mahanti, S. D.; Kanatzidis, Mercouri G.

Materials Research Society Symposium Proceedings. Vol. 886 2006. p. 161-166.

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

Ahmad, S, Mahanti, SD & Kanatzidis, MG 2006, Ab initio studies of electronic structure of defects on the Te sites in PbTe. in Materials Research Society Symposium Proceedings. vol. 886, pp. 161-166, 2005 Materials Research Society Fall Meeting, Boston, MA, United States, 11/28/05.
Ahmad S, Mahanti SD, Kanatzidis MG. Ab initio studies of electronic structure of defects on the Te sites in PbTe. In Materials Research Society Symposium Proceedings. Vol. 886. 2006. p. 161-166
Ahmad, Salameh ; Mahanti, S. D. ; Kanatzidis, Mercouri G. / Ab initio studies of electronic structure of defects on the Te sites in PbTe. Materials Research Society Symposium Proceedings. Vol. 886 2006. pp. 161-166
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