DFT modeling of AlN/GaN multi-quantum wells

Density functional theory simulations have been used to obtain physical properties of AlN/GaN multi‐quantum well (MQW) system characterized by equal width of wells and barriers. Such structure could have different thickness that affects their optical and electronic properties. For thickness up to 4 metal atomic layers, GaN region behaves as potential local minimum while for larger thickness it is a standard quantum well. Separation of an electron and hole wavefunction affects negatively radiative transition probabilities. Reduction of optical efficiency for systems with different structure width was determined by calculation of oscillator strength values. Field intensities along c‐direction and the change of the energy of the optical transitions, due to quantum confined Stark effect (QCSE), were also obtained. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)