Thorough investigations of the structural and electronic properties of AlxIn1-xN ternary compound via ab initio computations

Numerous experimental studies have shown that the formulation of a quality AlxIn1-xN crystal is undeniably challenging, due to mismatch of certain physical properties between its parent blocks. Prior knowledge regarding proper mixture of aluminium and indium could be helpful in the blending of this crystal. Here, by applying ab initio crossbreed evolutionary computations, extensive search for the thermodynamically and practically stable composites of AlNInN was performed. Set at atmospheric pressure, the comprehensive calculations brought forth a thermodynamically stable structure Al4In2N6 (Cmc21) along with five metastable compounds in AlIn7N8 (P3m1), Al5InN6 (P31m), Al2In4N6 (Cc/Aa), Al3In3N6 (Cm/Am) and Al6In2N8 (P21). Electronic structure calculations within Density Functional Theory and Bader charge analysis are also discussed. All structures are revealed to be mixed bonding direct semiconductor with GW corrected gap in the range of 0.5–6.0 eV