Structural, electronic, and optical properties of the In2O 3(ZnO)n system

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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

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 languageEnglish
Title of host publication2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009
Pages172-174
Number of pages3
DOIs
Publication statusPublished - 2009 Dec 1
Event2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009 - Philadelphia, PA, United States
Duration: 2009 Jun 72009 Jun 12

Publication series

NameConference Record of the IEEE Photovoltaic Specialists Conference
ISSN (Print)0160-8371

Other

Other2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009
CountryUnited States
CityPhiladelphia, PA
Period09/6/709/6/12

Fingerprint

Valence bands
Electronic properties
Structural properties
Optical properties
Inversion layers
Optical transitions
High resolution electron microscopy
Superlattices
Conduction bands
Density functional theory
Electrons

All Science Journal Classification (ASJC) codes

  • Control and Systems Engineering
  • Industrial and Manufacturing Engineering
  • Electrical and Electronic Engineering

Cite this

Yan, Y., Walsh, A., Da Silva, J. L. F., Wei, S. H., & Al-Jassim, M. (2009). Structural, electronic, and optical properties of the In2O 3(ZnO)n system. In 2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009 (pp. 172-174). [5411702] (Conference Record of the IEEE Photovoltaic Specialists Conference). https://doi.org/10.1109/PVSC.2009.5411702
Yan, Yanfa ; Walsh, Aron ; Da Silva, Juarez L.F. ; Wei, Su Huai ; Al-Jassim, Mowafak. / Structural, electronic, and optical properties of the In2O 3(ZnO)n system. 2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009. 2009. pp. 172-174 (Conference Record of the IEEE Photovoltaic Specialists Conference).
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Yan, Y, Walsh, A, Da Silva, JLF, Wei, SH & Al-Jassim, M 2009, Structural, electronic, and optical properties of the In2O 3(ZnO)n system. in 2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009., 5411702, Conference Record of the IEEE Photovoltaic Specialists Conference, pp. 172-174, 2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009, Philadelphia, PA, United States, 09/6/7. https://doi.org/10.1109/PVSC.2009.5411702

Structural, electronic, and optical properties of the In2O 3(ZnO)n system. / Yan, Yanfa; Walsh, Aron; Da Silva, Juarez L.F.; Wei, Su Huai; Al-Jassim, Mowafak.

2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009. 2009. p. 172-174 5411702 (Conference Record of the IEEE Photovoltaic Specialists Conference).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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AB - 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.

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Yan Y, Walsh A, Da Silva JLF, Wei SH, Al-Jassim M. Structural, electronic, and optical properties of the In2O 3(ZnO)n system. In 2009 34th IEEE Photovoltaic Specialists Conference, PVSC 2009. 2009. p. 172-174. 5411702. (Conference Record of the IEEE Photovoltaic Specialists Conference). https://doi.org/10.1109/PVSC.2009.5411702