Title: Quantum-continuum calculation of the surface states and electrical response of silicon in solution,
Abstract: A wide range of electrochemical reactions of practical importance occur at
the interface between a semiconductor and an electrolyte. We present an
embedded density-functional theory method using the recently released
self-consistent continuum solvation (SCCS) approach to study these interfaces.
In this model, a quantum description of the surface is incorporated into a
continuum representation of the bending of the bands within the electrode. The
model is applied to understand the electrical response of silicon electrodes in
solution, providing microscopic insights into the low-voltage region, where
surface states determine the electrification of the semiconductor electrode.