Abstract
The influence of the structure type on the boron nitride (BN) properties such as excellent thermal and chemical stability and super hardness is well known. The effect of aluminum addition on four different structure types of boron nitride (wurtzite, h-BN, sphalerite, and rock salt) and its electronic properties have been investigated in our study. Here we present an ab initio study of the B1-xAlxN solid solutions for (x = 0; 0.125; 0.25; 0.375 and 0.5), and corresponding structure-property relationship. Novel structures have been discovered in new Al-rich boron nitride compounds and some of them indicate AlN-BN layer separation. Electronic properties have been studied in great detail using hybrid B3LYP approximation. Present results suggest great diversity of the electronic properties generated by adding aluminum to boron nitride and that by using these predicted modifications in various investigated AlN-BN compounds, one could obtain fine-tuning of the band gap in boron nitride electroceramics.
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