Unlocking the Potential of CdTe Solar Cells through Density Functional Theory and Ab Initio Methods

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.