Physics of bandgap formation in Cu-Sb-Se based novel thermoelectrics: The role of Sb valency and Cu d levels

Dat Do*, Vidvuds Ozolins, S. D. Mahanti, Mal Soon Lee, Yongsheng Zhang, Christopher M Wolverton

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

Abstract

In this paper we discuss the results of ab initio electronic structure calculations for Cu 3SbSe 4 (Se4) and Cu 3SbSe 3 (Se3), two narrow bandgap semiconductors of thermoelectric interest. We find that Sb is trivalent in both the compounds, in contrast to a simple nominal valence (ionic) picture which suggests that Sb should be 5+ in Se4. The gap formation in Se4 is quite subtle, with hybridization between Sb 5s and the neighboring Se 4s, 4p orbitals, position of Cu d states, and non-local exchange interaction, each playing significant roles. Thermopower calculations show that Se4 is a better p-type system. Our theoretical results for Se4 agree very well with recent experimental results obtained by Skoug etal (2011 Sci. Adv. Mater. 3 602).

Original languageEnglish (US)
Article number415502
JournalJournal of Physics Condensed Matter
Volume24
Issue number41
DOIs
StatePublished - Oct 17 2012

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Physics of bandgap formation in Cu-Sb-Se based novel thermoelectrics: The role of Sb valency and Cu d levels'. Together they form a unique fingerprint.

Cite this