PREST PI

Research Project

First-principles statistical mechanics on charge transfer and excitation processes at interfaces of solar cells and photocatalysts in operation

Profile

Yoshitaka Tateyama
Yoshitaka Tateyama

Outline

Establishment of computational techniques combining first-principles electronic states calculation and statistical sampling for interfacial processes is addressed. Using these techniques, I elucidate atomic and electronic mechanisms of charge transfer and excitation processes at interfaces of operating solar cells and photocatalysts (mainly TiO2/liquid interfaces) in thermal equilibrium. Those results enable theoretical design of systems with more efficient energy conversion and formulation of interfacial photoelectrochemistry on the atomic and electronic scales.

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