Structural, Electronic, and Optic Properties of In2O3(ZnO)N System

Yanfa Yan, Aron Walsh, Juarez L.F. Da Silva, Su Huai Wei, Mowafak Al-Jassim

Research output: Contribution to conferencePaperpeer-review

1 Scopus Citations


We studied the structural, electronic, and optical properties of the In2O3(ZnO)n system by a combination of high-resolution electron microscopy, image simulation, and density-functional theory calculation. We found that the In2O3(ZnO) n system has a polytypoid structure that consists of wurtzite InZnnOn+1 slabs separated by single In-O octahedral layers. These octahedral layers are inversion domain boundaries and satisfy the electronic octet rule. The InZnnOn+1 slabs contain another type of boundary that inverts the polarities again. This boundary prefers a zigzag modulated structure and also obeys the electronic octet rule. We also found that the red-shift in optical transitions for the In2O 3(ZnO)n system as compared to individual In 2O3 and ZnO systems is because the symmetry-forbidden band-edge transitions in In2O3 are overcome by the formation of superlattices, with ZnO contributions to the top of the valence band. We further found that increasing n results in an enhanced valence-band maximum in the ZnO region, while the conduction-band minimum becomes more localized on the InO2 layers, which introduces confinement to electron carriers. Such enhanced localization explains why Zn-rich compounds (higher n) exhibit lower conductivity.

Original languageAmerican English
Number of pages3
StatePublished - 2009
Event2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009 - Philadelphia, PA, United States
Duration: 7 Jun 200912 Jun 2009


Conference2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009
Country/TerritoryUnited States
CityPhiladelphia, PA

NREL Publication Number

  • NREL/CP-520-45837


  • basic sciences
  • materials science


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