@article{21112,
  abstract     = {{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.}},
  author       = {{Mirhosseini, S. Hossein and Kormath Madam Raghupathy, Ramya and Sahoo, Sudhir K. and Wiebeler, Hendrik and Chugh, Manjusha and Kühne, Thomas}},
  journal      = {{Phys. Chem. Chem. Phys.}},
  pages        = {{26682--26701}},
  publisher    = {{The Royal Society of Chemistry}},
  title        = {{{In silico investigation of Cu(In,Ga)Se2-based solar cells}}},
  doi          = {{10.1039/D0CP04712K}},
  volume       = {{22}},
  year         = {{2020}},
}