Electronic Structure of ZnO:GaN Compounds: Asymmetric Bandgap Engineering

Muhammad N. Huda, Yanfa Yan, Su Huai Wei, Mowafak M. Al-Jassim

Research output: Contribution to journalArticlepeer-review

105 Scopus Citations


ZnO and GaN have a type-II band offset. The incorporation of one compound into the other would lead to a reduced bandgap as compared to that of either ZnO or GaN. Our density-functional theory calculation reveals an asymmetric bandgap reduction in this nonisovalent system; i.e., incorporating GaN in a ZnO host results in a much more effective bandgap reduction than incorporating ZnO in a GaN host. We further find that the random-alloy system is more favorable than the superlattice system in terms of light absorption in the longer-wavelength regions. Our results suggest that the wave-function localization at the band edges plays an important role in how to choose the host material and dopant for effective bandgap engineering through semiconductor compound alloying.

Original languageAmerican English
Article number195204
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number19
StatePublished - 10 Nov 2008

NREL Publication Number

  • NREL/JA-520-44865


  • materials science
  • photovoltaics
  • semiconductors
  • solar energy


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