Unlocking the Potential of CdTe Solar Cells through Density Functional Theory and Ab Initio Methods
Divya Tripathy1, Toleshwar Prasad Rajwade2, Sashikant3, Puspanjali Hota4, Aloke Verma5, Gulab Singh Verma6
1Divya Tripathy, Department of Physics, Kalinga University, Naya Raipur (Chhattisgarh), India.
2Toleshwar Prasad Rajwade, Department of Physics, Kalinga University, Naya Raipur (Chhattisgarh), India.
3Sashikant, Department of Physics, Kalinga University, Naya Raipur (Chhattisgarh), India.
4Puspanjali Hota, Department of Physics, Kalinga University, Naya Raipur (Chhattisgarh), India.
5Dr. Aloke Verma, Assistant Professor, Department of Physics, Kalinga University, Naya Raipur (Chhattisgarh), India.
6Gulab Singh Verma, Scholar, Department of Physics, Kalinga University, Naya Raipur (Chhattisgarh), India.
Manuscript received on 24 October 2025 | First Revised Manuscript received on 30 October 2025 | Second Revised Manuscript received on 05 November 2025 | Manuscript Accepted on 15 November 2025 | Manuscript published on 30 November 2025 | PP: 6-11 | Volume-13 Issue-12, November 2025 | Retrieval Number: 100.1/ijese.L262413121125 | DOI: 10.35940/ijese.L2624.13121125
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© The Authors. Blue Eyes Intelligence Engineering and Sciences Publication (BEIESP). This is an open access article under the CC-BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/)
Abstract: In the field of photovoltaic technology, we have come a long way, and we are in dire need of renewable energy. CdTe, or cadmium telluride, is one of the most promising thin-film solar cell materials. Why? Because it has a direct band gap at about 1.45 eV, it can absorb quite a lot of visible light, and it’s pretty easy to fabricate. That’s why people use it for big solar projects. This paper delves into how DFT and other first-principles methods provide deeper insights into CdTe-based solar cells and improve their performance. With these tools, you can really see what’s going on with band structures, defects, doping, and even what happens at the interfaces inside these cells-all of which matter for how well and how long the cells work. The immense strength of DFT is its predictive power, but it also has its own headaches: it struggles with band gap accuracy and can be tricky to handle. What really moves the field forward is combining what theory tells us with what experiments show in real life. When you put those pieces together, you speed up the race toward more efficient, longer-lasting CdTe solar tech.
Keywords: CdTe, Solar Cell, Density Functional Theory (DFT), First-Principles Calculations, Thin-Film, Defect Analysis, And Band Alignment.
Scope of the Article: Energy Harvesting