First-principles study of the structural and electronic properties of III-phosphides

We use density functional theory and different forms of the exchange-correlation approximation to calculate the structural and electronic properties of tetrahedrally coordinated III-phosphide semiconductors. The computed results for structural properties using generalized gradient approximation (GGA) agree well with the experimental data. For reliable description of energy band gap values, another form of GGA developed by Engel and Vosko has been applied. As anticipated, boron phosphide was found to be the hardest compound due to the strong B–P covalent bonding.