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.

8 pages, 5 figures

References in corpus (5)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Elucidating the Bimodal Acid-base Behavior of the Water-silica Interface from First Principles
• Quantum-continuum simulation of underpotential deposition at electrified metal-solution interfaces
• First-Principles Approach for Energy Level Alignment at Aqueous Semiconductor Interfaces
• Quantum-continuum simulation of the electrochemical response of pseudocapacitor electrodes from realistic conditions

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