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Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory
Open accessAbstract
The authors have studied the electronic structure of InN and GaN employing G0W0 calculations based on exact-exchange density-functional theory. For InN their approach predicts a gap of 0.7eV. Taking the Burnstein-Moss effect into account, the increase of the apparent quasiparticle gap with increasing electron concentration is in good agreement with the observed blueshift of the experimental optical absorption edge. Moreover, the concentration dependence of the effective mass, which results from the nonparabolicity of the conduction band, agrees well with recent experimental findings. Based on the quasiparticle band structure the parameter set for a 4×4k∙p Hamiltonian has been derived.
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Citations
Cites
Electronic excitations: density-functional versus many-body Green’s-function approaches
Onida, G., Reining, L., & Rubio, A. (2002) · Reviews of Modern Physics · doi:10.1103/revmodphys.74.601 · Cited by 4,155
Cited by
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN
Rinke, P., Winkelnkemper, M., Qteish, A., Bimberg, D., Neugebauer, J., & Scheffler, M. (2008) · Physical Review B · doi:10.1103/physrevb.77.075202 · Cited by 411
Self-citationBand bowing and band alignment in InGaN alloys
Moses, P. G., & Van de Walle, C. G. (2010) · Applied Physics Letters · doi:10.1063/1.3291055 · Cited by 362
Auger recombination rates in nitrides from first principles
Delaney, K. T., Rinke, P., & Van de Walle, C. G. (2009) · Applied Physics Letters · doi:10.1063/1.3133359 · Cited by 356
Self-citationHybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN
Moses, P. G., Miao, M., Yan, Q., & Van de Walle, C. G. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3548872 · Cited by 321
Combining Wave Function Methods with Density Functional Theory for Excited States
Ghosh, S., Verma, P., Cramer, C. J., Gagliardi, L., & Truhlar, D. G. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00193 · Cited by 253
Metadata
- Authors
- Rinke, P., Scheffler, M., Qteish, A., Winkelnkemper, M., Bimberg, D., & Neugebauer, J.
- Venue
- Applied Physics Letters
- Publisher
- AIP Publishing
- Published
- 2006-10-16
- Volume
- 89
- Issue
- 16
- ISSN
- 0003-6951 (ISSN-L)
- 1077-3118
- OpenAlex
- W2064865398
- Cited by
- 168
- References
- 1
- FWCI
- 16.84
- Type
- journal article
- Language
- en
- Open access
- green
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- Rinke, P., Scheffler, M., Qteish, A., Winkelnkemper, M., Bimberg, D., & Neugebauer, J. (2006). Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory. Applied Physics Letters. https://doi.org/10.1063/1.2364469
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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