Analysis of the Optical Properties and Electronic Structure of Semiconductors of the Cu2NiXS4 (X = Si, Ge, Sn) Family as New Promising Materials for Optoelectronic Devices

Authors

  • Dilshod Nematov S.U. Umarov Physical-Technical Institute of the National Academy of Sciences of Tajikistan, Tajikistan https://orcid.org/0000-0001-6987-584X

DOI:

https://doi.org/10.47852/bonviewJOPR42021819

Keywords:

bandgap, kesterites, optical properties, solar cells, absorption coefficient, dielectric constant, photoelectric applications

Abstract

In this work, the optoelectronic characteristics of kesterites of the Cu2NiXS4 system (X = Si, Ge, Sn) were studied. The electronic properties of the Cu2NiXS4 (X = Si, Ge, Sn) system were studied using first-principles calculations within the framework of density functional theory. For calculations, ab initio codes VASP and Wien2k were used. The high-precision modified Beke-Jones (mBJ) functional and the hybrid HSE06 functional were used to estimate the bandgap, electronic and optical properties. Calculations have shown that when replacing Si with Ge and Sn, the band gap decreases from 2.58 eV to 1.33 eV. Replacing Si with Ge and Sn reduces the overall density of electronic states. In addition, new deep (shallow) states are formed in the band gap of these crystals, which is confirmed by the behavior of their optical properties. The obtained band gap values are compared with existing experimental measurements, demonstrating good agreement between HSE06 calculations and experimental data. The nature of changes in the dielectric constant, absorption capacity and optical conductivity of these systems depending on the photon energy has also been studied. The statistical dielectric constant and refractive index of these materials were found. The results will help increase the amount of information about the properties of the materials under study and will allow the use of these compounds in a wider range of optoelectronic devices, in particular, in solar cells and other devices that use solar radiation to generate electric current.

 

Received: 30 September 2023 | Revised: 9 January 2024 | Accepted: 19 January 2024

 

Conflicts of Interest

The author declares that he has no conflicts of interest to this work.

 

Data Availability Statement

Data sharing is not applicable to this article as no new data were created or analyzed in this study.

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Published

2024-01-30

How to Cite

Nematov, D. (2024). Analysis of the Optical Properties and Electronic Structure of Semiconductors of the Cu2NiXS4 (X = Si, Ge, Sn) Family as New Promising Materials for Optoelectronic Devices. Journal of Optics and Photonics Research. https://doi.org/10.47852/bonviewJOPR42021819

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Section

Research Articles