Abstract

The optimized crystal structure, energy band structures, density of states (DOS) and optical properties of AlX (X= As, Sb & P) were investigated using full potential linearized augmented plane wave method (FP-LAPW). The exchange-correlation potential was treated using the generalized gradient approximation (GGA). We have also used modified Backe-Johnson (mBJ) method to improve the band gap result. The calculated results such as band gaps are in good agreement with the previous experimental data. The band gaps calculated within mBJ are 1.6 eV, 2.1 eV and 2.3 eV for AlAs, AlSb & AlP respectively.

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