Abstract
Long-lived charge carriers are necessary to initiate redox reactions on photocatalyst surfaces. The ideal photocatalyst should have charge carriers with fast mobility and low recombination rates, or good “charge carrier management”. Being able to predict such behavior means that new materials with desired properties can be discovered. It is necessary to understand the principles of such processes further to enable rationale catalyst design and to advance the science of photocatalysis. We review theoretical approaches to model charge transport (both band and polaron transport), as well as efforts to model charge recombination. The chapter focuses on the use of ab initio electronic structure methods, but also discusses how mesoscale modeling can provide spatial and temporal details on charge transport. We also review efforts to improve charge separation and mobility in semiconductor materials through the use of novel structures, such as heterostructures or controlled doping, and how such structures can be modeled. Theory has been essential to the field of photocatalysis and will continue to drive development of materials with improved charge transport.
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Acknowledgments
NAD and PR acknowledge support from the National Science Foundation under grant #CBET-1704975. MD acknowledges many stimulating discussions with Prof. Can Li (Dalian Institute of Chemical Physics – DICP), Dr. Taifeng Liu (Henan University), and Mr. Viswanath Pasumarthi (University at Buffalo). MD’s contribution was supported in part by the University at Buffalo, the US Department of Energy, Office of Basic Energy Sciences, under Award Number(s) DE-SC0019086, and the 1000 Talent Scholar at DICP.
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Deskins, N.A., Rao, P.M., Dupuis, M. (2022). Charge Carrier Management in Semiconductors: Modeling Charge Transport and Recombination. In: Bahnemann, D., Patrocinio, A.O.T. (eds) Springer Handbook of Inorganic Photochemistry. Springer Handbooks. Springer, Cham. https://doi.org/10.1007/978-3-030-63713-2_15
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