Opposing effects of stacking faults and antisite domain boundaries on the conduction band edge in kesterite quaternary semiconductors

Ji Sang Park, Sunghyun Kim, Aron Walsh

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

We investigated stability and the electronic structure of extended defects including antisite domain boundaries and stacking faults in the kesterite-structured semiconductors, Cu2ZnSnS4 (CZTS) and Cu2ZnSnSe4 (CZTSe). Our hybrid density functional theory calculations show that stacking faults in CZTS and CZTSe induce a higher conduction band edge than the bulk counterparts, and thus the stacking faults act as electron barriers. Antisite domain boundaries, however, accumulate electrons as the conduction band edge is reduced in energy, having an opposite role. An Ising model was constructed to account for the stability of stacking faults, which shows the nearest-neighbor interaction is stronger in the case of the selenide.

Original languageEnglish
Article number014602
JournalPhysical Review Materials
Volume2
Issue number1
DOIs
Publication statusPublished - 2018 Jan 17

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)

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