Study the Electronic Structure of In1-xAlxP with variable concentration of Aluminum using Density Functional Theory

Abstract

The equilibrium structure and the electronic properties of III-V zinc-blende AlP, InP semiconductors and their alloy have been studied in detail from first-principles calculations. To determine properties of indium Aluminum phosphide nanocrystals as a function at size and shape density functional theory at the generalized-gradient approximation level coupled with large unit cell method is used to investigate electronic structure properties of indium aluminum phosphide nanocrystals at a function of increasing the concentration of aluminum such as the lattice constants, energy gap, valence band width, cohesive energy, density of states etc. Results show that laws that are applied at microscale alloying percentage are no more applicable at the present nanoscale. Results also show that size, shape and quantum effects are strong. Many properties fluctuate at nanoscale while others converge to definite values. Density of states summarizes many of the above quantities.