Possible Effects of Oxygen in Te-Rich ..sigma..3 (112) Grain Boundaries in CdTe

Chunbao Feng, Wan Jian Yin, Jinlan Nie, Xiaotao Zu, Muhammad N. Huda, Su Huai Wei, Mowafak M. Al-Jassim, Yanfa Yan

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26 Scopus Citations


Using density functional theory calculation, we show that oxygen (O) exhibits an interesting effect in CdTe. The Te atoms with dangling bonds in a Te-rich rich Σ3 (112) grain boundary (GB) create deep gap states due to strong interaction between Te atoms. However, when such a Te atom is substituted by an O atom, the deep gap states can be shifted toward the valence band, making the site no longer a harmful non-radiative recombination center. We find that O atoms prefer energetically substituting these Te atoms and induce significant lattice relaxation due to their smaller atomic size and stronger electronegativity, which effectively reduces the anion-anion interaction. Consequently, the deep gap states are shifted to lower energy regions close to or even below the top of the valence band.

Original languageAmerican English
Pages (from-to)1744-1747
Number of pages4
JournalSolid State Communications
Issue number18
StatePublished - Sep 2012

NREL Publication Number

  • NREL/JA-5200-55145


  • A. CdTe
  • C. Grain boundary
  • D. Gap state
  • E. DFT calculation


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