Quantum-continuum calculation of the surface states and electrical response of silicon in solution

Quinn Campbell, Ismaila Dabo

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8 Scopus citations

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.

Original languageEnglish (US)
Article number205308
JournalPhysical Review B
Volume95
Issue number20
DOIs
StatePublished - May 26 2017

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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