Investigation of fundamental physical properties of CdSiP2 and its application in solar cell devices by using (ZnX; X = Se, Te) buffer layers

• FP-LAPW method has been used to compute the solid state properties of CdSiP2.
• Electronic and optical properties reported by WIEN2K with recently developed mBJ potential.
• The elastic and thermal properties were evaluated by first principles calculations.
• Hardness was calculated for the first time at different temperature and pressure.
• Solar cell devices with ZnSe/ZnTe buffer layers by simulated work.

The first principles calculations were performed by the linearized augmented plane wave (LAPW) method as implemented in the WIEN2K code within the density functional theory to obtain the structural, electronic and optical properties of CdSiP2 in the body centered tetragonal (BCT) phase. The six elastic constants (C11, C12, C13, C33, C44 and C66) and mechanical parameters were presented and compared with the available experimental data. The thermodynamic calculations within the quasi-harmonic approximation is used to give an accurate description of the pressure-temperature dependence of the thermal-expansion coefficient, bulk modulus, specific heat, Debye temperature, entropy Grüneisen parameters and hardness. Further, CdSiP2 solar cell devices have been modeled; device physics and performance parameters are analyzed for zinc chalcogenide (ZnX; X = Se, Te) buffer layers. Simulation results for CdSiP2 thin layer solar cell show the maximum efficiency (25.7%) with ZnSe as the buffer layer.

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