Discovery of Novel Silicon Allotropes with Optimized Band Gaps to Enhance Solar Cell Efficiency through Evolutionary Algorithms and Machine Learning

In the pursuit of advancing solar energy technologies, this study presents 20 direct and quasi-direct band gap silicon crystalline semiconductors that satisfy the Shockley-Queisser limit, a benchmark for solar cell efficiency. Employing two evolutionary algorithm-based searches, we optimize structur...

Ausführliche Beschreibung