A Density Functional Theory Study on Effect of Cations and Anions Co-Alloyed Cu2ZnSnS4 Kieserite on Structural and Formation energy as possible Photovoltaic Material
DOI:
https://doi.org/10.70882/josrar.2025.v2i6.133Keywords:
Kesterite, Density Functional Theory, Solar cell, Chalcogenide, AlloyingAbstract
Cu2ZnSnS4 (CZTS) has the potential to be applied as an earth-relatively abundant and non-toxic material in thin-film solar cells, based on its suitable electrical and optical properties. However, many challenges have prevented the achievable efficiencies from exceeding 12.6%, which is well below desirable efficiencies compared to other competing solar cell technologies. One of the problems with the development of Cu2ZnSnS4 solar cells is the number of defects leading to severe potential fluctuations. This research work investigates the effect of alloying CZTS with Silver (Ag) (Cation) and Selenium (Se) (Anion) theoretically using Density Functional Theory (DFT). The optimized lattice parameters were found to increase from 5.26 to 5.85 and 10.60 to 12.32 respectively due to the introduction of Ag and Se. The volume of the crystal unit cell increased from 162.747 3 to 219.472 3 respectively. The formation energy was found to be reduced from 0.663eV to 0.476eV. From the obtained results, it can be seen that the alloyed Ag2ZnSnSe4 compound has a low-range energy structure and its stable within a low temperature range. This result is expected to enhance the properties of kesterite due to the alloying.
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