Structural and electronic properties of Ga1−xInx As1−yNy quaternary semiconductor alloy on GaAs substrate

We have presented structural and electronic properties of binary (GaAs, GaN and InAs), ternary (Ga1−xInxAs and GaAs1−yNy) and quaternary (Ga1−xInxAs1−yNy) semiconductor alloys by using a first-principles pseudopotential technique. The structural and electronic properties of Zinc-Blende phase of these materials have been calculated by using the local density approximation (LDA) of the density-functional theory (DFT). To obtain the lattice parameter and band gap energy of the (GaInAsN) quaternary semiconductor alloy we separately calculated the lattice constant and band gap energies of ternary semiconductor alloys, namely GaAsN and GaInAs. The calculated lattice constant, bulk modulus and the direct band gaps for studied semiconductors showed great parallelism with the previous available theoretical and experimental studies.

► In this study we used DFT in the frame of LDA approach to determine electronic and structural properties of GaInAsN alloy.
► We calculated lattice parameter and band gap energy of binary (GaAs, InAs, and GaN), ternary (GaInAs, GaAsN) and quaternary (GaInAsN) semiconductor alloys.
► We formulated lattice parameter of GaInAsN respect to In and N composition.
► We investigated different In and N composition of GaInAsN/GaAs heterostructure for various device applications.