Metal-insulator-semiconductor (MIS) structures are an attractive photoelectrode/catalyst architecture because they enable the use of highly active metal catalysts, protective and carrier-selective insulating layers, and high-performance photo-absorbers. Such properties are necessary to meet the requirements of high activity and stability for artificial photosynthesis applications. An understanding of the interfacial phenomena governing MIS photoelectrode performances, such as band bending and potential drop, is critical to their development and practical implementation for solar-to-chemical energy conversion. Herein, we present a continuum model of the charge carrier, electrolyte, and interfacial transport in an MIS photoelectrode system which captures well the polarization and photovoltage behavior with varying insulator thickness, an important parameter to reach the theoretical maximum photovoltage (the so-called flat-band potential). Simulations reveal the impact of the insulator thickness on the photoelectrode performance and the significant role of interfacial non-idealities in controlling its optimum value. Analysis of the semiconductor-insulator band offsets identifies its influence on MIS performance as well as he optimal band offset combinations that enhance performance.

Theory and simulation of metal-insulator-semiconductor (MIS) photoelectrodes

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