Ab initio Calculations of Structural and Electronic Properties of the III-V Nitride Compounds and their Applications to Laser Diodes

摘要

This paper reports the first-principles calculations of the electronic and the structural properties of AlN, GaN, InN, AlGaN and InGaN in various crystal structures. The computational method used to investigate the structural and the electronic properties is the full potential linear muffin-tin orbital (FP-LMTO) augmented by a plane-wave basis (PLW). Exchange-correlation has been accounted for within LDA using the exchange-correlation potential calculated by Vosko et al. and Perdew et al. The latter parameterisation takes into consideration the generalized gradient approximation (GGA). The results of the calculated properties for the considered compounds in the zincblende and wurtzite phases are discussed and compared to the theoretical works as well as to the experimental data. We have also applied this computational method to AlGaN and InGaN alloys to check its transferability to predict the structural and electronic properties from those of their parent compounds. As an example, we have interested to the heterojunction based on the studied compounds. So, we have presented the theoretical analysis of the gain characteristics of InGaN/AlGaN quantum dot (DL) laser. The results obtained confirm the powerful of the method used for the calculation on the one hand, and in the other hand, the III-V nitride compounds and their alloys are potential candidates for new generation of light emitters likes the lasers diode.