Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory

Details Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory

2006-10-05

arxiv.org/abs/cond-mat/0610141v1

Appl. Phys. Lett. 89, 161919 (2006)

Physics

Condensed Matter

Materials Science

3 pages including 3 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html

Scientific paper

10.1063/1.2364469

We have studied the electronic structure of InN and GaN employing G0W0 calculations based on exact-exchange density-functional theory. For InN our approach predicts a gap of 0.7 eV. 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 blue shift of the experimental optical absorption edge. Moreover, the concentration dependence of the effective mass, which results from the non-parabolicity of the conduction band, agrees well with recent experimental findings. Based on the quasiparticle band structure the parameter set for a 4x4 kp Hamiltonian has been derived.

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