Structure and Properties of ZnSnP2 With the Application in Photovoltaic Devices by Using CdS and ZnTe Buffer Layers

Neeraj Neeraj ,Aditya Verma

doi:10.26565/2312-4334-2021-1-09

Abstract

Ab initio calculations have been 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 ZnSnP2 in the body centered tetragonal (BCT) phase. The six elastic constants (C11, C12, C13, C33, C44 and C66) and mechanical parameters have been 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. Based on the semi-empirical relation, we have determined the hardness of the material; which attributed to different covalent bonding strengths. Further, ZnSnP2 solar cell devices have been modeled; device physics and performance parameters have analyzed for ZnTe and CdS buffer layers. Simulation results for ZnSnP2 thin layer solar cell show the maximum efficiency (22.9%) with ZnTe as the buffer layer. Most of the investigated parameters are reported for the first time.

Highlights

Further a final optimal curve of total energy is obtained by minimizing the energy verses [V, c/a (V), u (V)] by full potential linearized augmented plane wave method (FP-linearized augmented plane wave (LAPW)) calculations and Murnaghan equation of state [23]
SUMMARY AND CONCLUSIONS To conclude, results have been presented for the solid state properties such as structural, electronic, optical, elastic and thermal properties of the ZnSnP2 semiconductor using the first-principles calculation
We find that the modified Becke–Johnson potential (mBJ) functional provides an accurate description of the electronic and optical properties

Summary

Introduction

ZnSnP2 solar cell devices have been modeled; device physics and performance parameters have analyzed for ZnTe and CdS buffer layers. Simulation results for ZnSnP2 thin layer solar cell show the maximum efficiency (22.9%) with ZnTe as the buffer layer. The obtained set of total energy versus primitive cell volume determined in previous section has been used to derive the macroscopic properties as a function of temperature and pressure from the standard thermodynamic relations.

Results

Conclusion