Electronic structure and charge transfer at heterogeneous functional interfaces in energy conversion devices

Engineering notes

Engineering notes will be added by the Power for Solar editorial team.

Chinese explanation / 中文解读

中文解读待补充：本站会优先为光伏效率、钙钛矿太阳能电池、储能技术、太阳能热利用、BIPV、并网技术等高价值论文补充中文说明。

Original abstract

Abstract The interfaces between photoactive materials or molecular sensitizers and solid electrodes play a key role in determining the performance of advanced photovoltaic and photoelectrochemical cells. They regulate band alignment, facilitate charge separation, and mitigate recombination pathways, ultimately tuning both device efficiency and long-term operational stability. This Topical Review provides an atomistic perspective on functional interfaces in dye-sensitized solar cells, dye-sensitized photoelectrochemical cells, and perovskite solar cells, emphasizing the role of interfacial electronic structure in governing crucial charge-transfer processes. We highlight the synergy between photoelectron spectroscopy and first-principles simulations, including DFT, hybrid functionals, and beyond-DFT methods, to quantify band offsets, interface dipoles, defect states, and electronic coupling. Approaches to model charge-transfer dynamics, such as projection operator diabatization and non-adiabatic methods, are also discussed. By integrating experimental observations with predictive modeling, this review outlines rational design strategies for optimizing heterogeneous functional interfaces in solar energy conversion technologies.

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