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This study shows that the substitution of Scandium in the Yttrium Nitride matrix improves the mechanic properties quality and increase his melting point. In this framework, we use the DFT-FP-LAPW method to verify all the properties, structural, electronic and thermal of the Sc x Y 1-x N alloy in a concentration range [x = 0-1] with a step of 0.25. The strong curvature of the lattice band structure parameter and the effective mass is due to the incorporation of the Sc atom into the Y-N matrix. The energy of formation indicates that this material is formed successfully and energetically stable due to the relatively small size of the nitrogen atoms and its considerable electronegativity to Sc and Y.

Structural stability, electronic, optical, and photovoltaic properties of pure and doped InP were evaluated by using first principles calculations via the density functional theory (DFT). The exchange-correlation potential is treated with generalized gradient approximation (GGA-PBE). Additionally, the Tran Blaha modified Becke-Johnson exchange potential (TB-mBJ) is employed, because it gives very accurate results of the band gap in solids. Our results reveal that all compounds are energetically and mechanically stable. It is found that for Y concentrations less than 30%, the favored structure is a Zinc blende-like one, while for Y concentrations greater than 30%, the favored structure is a NaCl-like structure. The substitution of In by Y is found to be able to enlarge the direct bandgap of about 34% (from 1.43 eV to 2.17 eV) and confirms the semiconductor behavior for zinc blende stable structures. The absorption coefficient is reasonably exceeding 105 cm −for YxIn1-xP alloys in the case (x=0 and x=25%). The reflectivity shows less than 30% around the energy value of 2 eV and an efficiency of solar cell of 18% can be achieved for Y0.25In0.75P. Also, a thickness of L=1 μm is enough to confirm the experimental data. Regarding to the matching of lattice parameters (a mismatch < 4%) of InP and Y0.25In0.75P and the band gap energy difference made Y0.25In0.75P suitable for optoelectronic and photovoltaic devices in particularity as Tandem solar cells (Y0.25In0.75P/InP) and quantum well (Y0.25In0.75P/InP/Y0.25In0.75P) applications. In the absence of experimental works, our results can be useful for further studies.