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First principles calculations for band-gap energy properties of non-polar and semi-polar ternary nitride alloys under in-plane strain

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Abstract

Strain-induced band-gap energies properties of non-polar and semi-polar ternary nitride alloys are investigated by first-principles calculation based on density functional theory. The tensile and compressive strains in non-polar and semi-polar plane of wurtzite structures are analyzed and discussed. From the calculation results, we find that the band-gap energies of both Al0.5Ga0.5N and In0.5Ga0.5N super-cells under strains in m-plane (1100) are smaller than that in a-plane (1120). In addition, m-plane (1100) Al0.5Ga0.5N based optoelectronic device will have more significant shift of emission wavelength than a-plane (1120) and semi-polar plane (1122) with the same strains. The tensile and compressive strains in semi-polar plane have similar magnitude of influence on the emission wavelength of In0.5Ga0.5N. The calculations provide a qualitative picture of the strain effects on the band-gap energy.

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Authors and Affiliations

  1. Institute for Microsystems, State Key Lab for Digital Manufacturing Equipment & Technology, School of Mechanical Science and Engineering, Huazhong University of Science & Technology, Wuhan, 430074, P.R. China

    Han Yan, Sheng Liu, Rongjun Zhang & Zhiyin Gan

  2. Divisions of MOEMS, Wuhan National Laboratory for Optoelectronics, Wuhan, 430074, P.R. China

    Han Yan, Sheng Liu, Rongjun Zhang, Pei Wang & Zhiyin Gan

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  1. Han Yan
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  2. Sheng Liu
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  3. Rongjun Zhang
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  4. Pei Wang
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  5. Zhiyin Gan
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Correspondence to Zhiyin Gan.

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Yan, H., Liu, S., Zhang, R. et al. First principles calculations for band-gap energy properties of non-polar and semi-polar ternary nitride alloys under in-plane strain. Eur. Phys. J. B 86, 64 (2013). https://doi.org/10.1140/epjb/e2012-30742-5

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  • DOI: https://doi.org/10.1140/epjb/e2012-30742-5

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