Strong composition-dependent disorder in InAs 1− xN x alloys

Abstract

We investigate the main causes of disorder in the InAs 1− x N x alloys ( x = 0, 0.03125, 0.0625, 0.09375, 0.125, 0.25, 0.5, 0.75, 0.875, 0.90625, 0.9375, 0.96875 and 1). The calculation is based on the density-functional theory in the local-density approximation. We use a plane wave-expansion non-norm conserving ab initio Vanderbilt pseudopotentials. To avoid the difficulty of considering the huge number of atomic configurations, we use an appropriate strategy in which we consider four configurations for a given composition where the N atoms are not randomly distributed. We mainly show that the band gap decreases (increases) rapidly with increasing (decreasing) compositions of N. As a consequence the optical band gap bowing is found to be strong and composition dependent. The obtained compounds, from these alloys, may change from semi-conducting to metal (passing to a negative bowing) and could be useful for device applications, especially at certain composition.