The effect of N-incorporation on the structural and optoelectronic properties of GaP and GaAs for optical telecommunication applications: First-principles study

The effect of (N) incorporation on the structural and optoelectronic properties of GaP and GaAs are studied in detail via the full-potential linearized augmented plane-wave method base on density functional theory in Wien2k software. Using the regular solution model, the thermodynamic stability of GaP1−xNx and GaAs1−xNx ternaries alloys has been predicted. In the case of the electronic properties, we have used the local density (LDA) and Tran and Blaha-modified Becke–Johnson potential (TB–mBJ) schemes. The optical properties such as dielectric function and, complex refractive index are delaminated and discussed. The results obtained are in agreement with the available experimental and theoretical data. They will be useful to find potential applications for both ternaries in the optical telecommunications field.