Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN

Abstract

We have derived consistent sets of band parameters (band gaps, crystal field-splittings, band gap deformation potentials, effective masses, Luttinger and EP parameters) for AlN, GaN, and InN in the zinc-blende and wurtzite phases employing many-body perturbation theory in the G0W0 approximation. The G0W0 method has been combined with density-functional theory (DFT) calculations in the exact-exchange optimized effective potential approach (OEPx) to overcome the limitations of local-density or gradient-corrected DFT functionals (LDA and GGA). The band structures in the vicinity of the Gamma-point have been used to directly parameterize a 4x4 k.p Hamiltonian to capture non-parabolicities in the conduction bands and the more complex valence-band structure of the wurtzite phases. We demonstrate that the band parameters derived in this fashion are in very good agreement with the available experimental data and provide reliable predictions for all parameters which have not been determined experimentally so far.

16 pages including 4 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html

References in corpus (5)

• Excitonic properties of strained wurtzite and zinc-blende GaN/Al(x)Ga(1-x)N quantum dots
• Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory
• Interrelation of structural and electronic properties of InGaN/GaN quantum dots using an eight-band k.p model
• Exact-exchange based quasiparticle energy calculations for the band gap, effective masses and deformation potentials of ScN
• Dielectric anisotropy in the GW space-time method

Cited by in corpus (4)

• Matter Coupling to Strong Electromagnetic Fields in Two-Level Quantum Systems with Broken Inversion Symmetry
• A comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dots
• GaN/AlN Quantum Dots for Single Qubit Emitters
• InN dielectric function from the midinfrared to the visible range