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Hybrid density functional theory study of band gap tuning in AlN and GaN through equibiaxial strains

Applied Physics Letters, ISSN: 0003-6951, Vol: 100, Issue: 2
2012
  • 45
    Citations
  • 0
    Usage
  • 15
    Captures
  • 0
    Mentions
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Metrics Details

  • Citations
    45
    • Citation Indexes
      45
  • Captures
    15

Article Description

Structural transformation and the variation in the band gap of (0001) AlN and GaN films as a function of equibiaxial in-plane strain are studied using the HSE06 range-separated hybrid functional. Although AlN and GaN under strain share the same structural transition from wurtzite to a graphitelike phase, their electronic properties are significantly different. Both wurtzite and graphitelike AlN under strain can display either direct or indirect band structures, whereas the band gap of wurtzite GaN is always direct and graphitelike GaN always indirect. Furthermore, it is more difficult for AlN than GaN to obtain the graphitelike semi-metallic phase. Our results for GaN support the conclusions obtained from standard density functional theory [Dong, Appl. Phys. Lett. 96, 202106 (2010)] © 2012 American Institute of Physics.

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