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In this work we present a simulation of the semiconductor electrodes ofphotoelectrochemical (PEC) water splitting cells based on the nonequilibriumGreen's function (NEGF) formalism. While the performance of simple PEC cellscan be adequately explained with semi-classical drift-diffusion theory, theincreasing interest towards thin film cells and nanostructures in generalrequires theoretical treatment that can capture the quantum phenomenainfluencing the charge carrier dynamics in these devices. Specifically, westudy a p-type Cu2O electrode and examine the influence of the bias voltage,reaction kinetics and the thickness of the Cu2O layer on the generatedphotocurrent. The NEGF equations are solved in a self-consistent manner withthe electrostatic potential from Poisson's equation, sunlight induced photonscattering and the chemical overpotential required to drive the water splittingreaction. We show that the NEGF simulation accurately reproduces experimentalresults from both voltammetry and impedance spectroscopy measurements, whileproviding an energy resolved solution of the charge carrier densities andcorresponding currents inside the semiconductor electrode at nanoscale.

Nonequilibrium Green's Function simulation of Cu2O photocathodes for photoelectrochemical hydrogen production