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

## TL;DR

This paper introduces a quantum-continuum computational method to analyze surface states and electrical responses of silicon electrodes in solution, offering microscopic insights into electrochemical interfaces relevant for practical applications.

## Contribution

The study develops an embedded density-functional theory approach with SCCS to model semiconductor-electrolyte interfaces, integrating quantum surface descriptions with continuum band bending.

## Key findings

- Reveals surface states influence silicon electrification at low voltages
- Provides microscopic understanding of semiconductor-electrolyte interfaces
- Demonstrates the method's applicability to electrochemical reactions

## 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.