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Int. J. Electroactive Mater. 12 (2024) 107-112

Recent Advances on First-Principles Computations in Sodium-Doped Quaternary Chalcogenide, Cu2ZnSnS4 Semiconductor for Thin Film Solar Cell Absorber

Nur Ain Nabilah Mohamad Nor1*, Muhammad Aman Haikal Razali2, Wan Hazeeq Azizi Wan Khairul Annuar2, Fatin Nabilah Sazman2, Nur Hamizah Mohd Zaki3, Ainnur Sherene Kamisan2, Oskar Hasdinor Hassan3, Mohamad Fariz Mohamad Taib2, Muhammad Noor Syazwan Saimin2, Muhammad Irsyad Missnan2, Ab Malik Marwan Ali2, Muhd Zu Azhan Yahya4

1Faculty of Applied Science, Universiti Teknologi Mara (UiTM) , Shah Alam, Selangor, Malaysia
2Applied Sciences, Universiti Teknologi MARA, SHAH ALAM, Selangor, Malaysia
3Institute of Science, Universiti Teknologi MARA, SHAH ALAM, Selangor, Malaysia
4Faculty of Defense Science & Technology, Universiti Pertahanan Nasional Malaysia, Sungai Besi, Kuala Lumpur, Malaysia

*Email Address : nainnabilah7@gmail.com

Abstract : Thin-film solar cells based on Cu₂ZnSnS₄ (CZTS) have garnered significant attention due to their abundance, affordability, and non-toxic nature. However, their efficiency remains constrained by a notable deficit in open-circuit voltage (Voc), limiting their performance in harnessing visible light, which accounts for approximately 40% of solar radiation. Addressing this challenge, sodium (Na) doping emerges as a promising strategy to enhance the structural, electronic, and optical properties of CZTS. The first-principles calculations are employed to investigate the effects of Na doping in kesterite CZTS. The study highlights that Na doping not only optimizes the bandgap but also enhances light absorption in the visible region, demonstrating its potential to mitigate defects and improve photovoltaic efficiency. Unlike other doping approaches, such as transition metal doping, which can introduce deep defect states, Na doping achieves a balanced enhancement without compromising the material's intrinsic properties. This positions Na-doped KS-CZTS as a compelling alternative for next-generation thin-film solar cell applications.

Keywords : Absorber layer, DFT, Electronic properties, Kesterite, Optical Absorption