期刊
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 66
卷 66, 期 -, 页码 305-+出版社
ANNUAL REVIEWS
DOI: 10.1146/annurev-physchem-040214-121440
关键词
organic solar cell; polarons in organic semiconductors; exciton and charge carrier transport; power conversion efficiency
We review recent progress in the modeling of organic solar cells and photovoltaic materials, as well as discuss the underlying theoretical methods with an emphasis on dynamical electronic processes occurring in organic semiconductors. The key feature of the latter is a strong electron-phonon interaction, making the evolution of electronic and structural degrees of freedom inseparable. We discuss commonly used approaches for first-principles modeling of this evolution, focusing on a multiscale framework based on the Holstein-Peierls Hamiltonian solved via polaron transformation. A challenge for both theoretical and experimental investigations of organic solar cells is the complex multiscale morphology of these devices. Nevertheless, predictive modeling of photovoltaic materials and devices is attainable and is rapidly developing, as reviewed here.
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