In silico investigation of Cu(In,Ga)Se2-based solar cells Mirhosseini, S. Hossein Kormath Madam Raghupathy, Ramya Sahoo, Sudhir K. Wiebeler, Hendrik Chugh, Manjusha Kühne, Thomas Photovoltaics is one of the most promising and fastest-growing renewable energy technologies. Although the price-performance ratio of solar cells has improved significantly over recent years{,} further systematic investigations are needed to achieve higher performance and lower cost for future solar cells. In conjunction with experiments{,} computer simulations are powerful tools to investigate the thermodynamics and kinetics of solar cells. Over the last few years{,} we have developed and employed advanced computational techniques to gain a better understanding of solar cells based on copper indium gallium selenide (Cu(In{,}Ga)Se2). Furthermore{,} we have utilized state-of-the-art data-driven science and machine learning for the development of photovoltaic materials. In this Perspective{,} we review our results along with a survey of the field. The Royal Society of Chemistry 2020 info:eu-repo/semantics/article doc-type:article text http://purl.org/coar/resource_type/c_6501 https://ris.uni-paderborn.de/record/21112 Mirhosseini SH, Kormath Madam Raghupathy R, Sahoo SK, Wiebeler H, Chugh M, Kühne T. In silico investigation of Cu(In,Ga)Se2-based solar cells. <i>Phys Chem Chem Phys</i>. 2020;22:26682-26701. doi:<a href="https://doi.org/10.1039/D0CP04712K">10.1039/D0CP04712K</a> eng info:eu-repo/semantics/altIdentifier/doi/10.1039/D0CP04712K info:eu-repo/semantics/closedAccess