Structural, electronic, optical, elastic and thermal properties of CdSnP2 with the application in solar cell devices

• FP-LAPW method has been use to compute the solid state properties of CdSnP2.
• Electronic and optical properties reported with recently developed mBJ potential.
• Thermal expansion, heat capacity, Debye temperature and entropy were evaluated.
• Hardness was calculated for the first time at different temperature and pressure.
• Solar cell devices with ZnS/ZnSe buffer layers.

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 for CdSnP2 in the body centered tetragonal (BCT) phase. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients, optical conductivities, were calculated for photon energies up to 40 eV. 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 and Grüneisen parameters. Further, CdSnP2 solar cell devices have been modeled; device physics and performance parameters are analyzed for zinc chalcogenides (ZnX; X = S, Se) buffer layers. Simulation results for CdSnP2 thin layer solar cell show the maximum efficiency (15.15%) with ZnSe as the buffer layer. Most of the investigated parameters are reported for the first time.

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