First principle investigation of Al1-xBxN solid solution

Aluminum nitride (AlN) is a wide band gap semiconductor and ceramic material with high melting point, high thermal conductivity, electrical resistivity and thermal shock resistance. Boron nitride (BN) is a heat and chemically resistant refractory compound, used as HT and LT lubricants, in alloys, plastics, rubbers and other materials, in nanotechnology and laser printers. Because of excellent thermal and chemical stability, BN ceramics are traditionally used as parts of high-temperature equipment. AlN crystallizes in hexagonal wurtzite type of structure with a space group P63mc (no. 186) at standard conditions. On the other hand, boron nitride exhibits h-BN structure type with space group P63/mmc at ambient conditions. Additionally, wide energy bands gaps of 6.2 and ~ 5.2 eV have been observed in the aluminum nitride and h-BN, respectively. In this work we have conducted first principle investigation of solid solutions with general formula Al1-xBxN (x = 0; 0.125; 0.25; 0.375; 0.5; 0.625; 0.75; 0.875 and 1). Investigated structures were generated using data mining [1,2], while compositions were obtained using supercell and PCAE approach [3,4]. Local structure optimization was performed using hybrid B3LYP (Becke, three-parameter, Lee-Yang-Parr) exchange-correlation functional. Each of the B doped AlN compositions were investigated for structure stability, resulting in energy vs. volume (E(V)) curves. In this way, we address new possibilities for improving stability and structural properties of BN/AlN based ceramic materials, which might have great technological and industrial applications.V Serbian Ceramic Society Conference : program and the book of abstracts; June 11-13, 2019; Belgrad