Defect chemistry and doping of BiCuSeO

Michael Y. Toriyama*, Jiaxing Qu, G. Jeffrey Snyder, Prashun Gorai

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

18 Scopus citations


While p-type BiCuSeO is a well-known mid-temperature oxide thermoelectric (TE) material, computations predict that superior TE performance can be realized through n-type doping. In this study, we use first-principles defect calculations to show that Cu vacancies are responsible for the native p-type self doping; yet, we find that BiCuSeO is n-type dopable under Cu-rich growth conditions, where the formation of Cu vacancies is suppressed. We computationally survey a broad suite of 23 dopants and find that only Cl and Br are effective n-type dopants. Therefore, we recommend that future experimental doping efforts utilize phase boundary mapping to optimize the electron concentration and resolve the anomalous p-n-p transitions observed in halogen-doped BiCuSeO. The prospect of n-type doping, as revealed by our defect calculations, paves the path for rational design of BiCuSeO chemical analogues with similar doping behavior and even better TE performance.

Original languageEnglish (US)
Pages (from-to)20685-20694
Number of pages10
JournalJournal of Materials Chemistry A
Issue number36
StatePublished - Sep 28 2021

ASJC Scopus subject areas

  • Chemistry(all)
  • Renewable Energy, Sustainability and the Environment
  • Materials Science(all)


Dive into the research topics of 'Defect chemistry and doping of BiCuSeO'. Together they form a unique fingerprint.

Cite this