Quantum-continuum calculation of the surface states and electrical response of silicon in solution
Quantum-continuum calculation of the surface states and electrical response of silicon in solution
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DOI：
10.1103/physrevb.95.205308
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发表时间：
2017-01
影响因子：
3.7
通讯作者：
Q. Campbell;I. Dabo
中科院分区：
文献类型：
--
作者：
Q. Campbell;I. Dabo
在半导体和电解质之间的界面处发生具有实际重要性的广泛的电化学反应。我们提出了一个嵌入式密度泛函理论方法，使用最近发布的自洽连续溶剂化（SCCS）的方法来研究这些接口。在这个模型中，一个量子描述的表面被纳入一个连续表示的弯曲带内的电极。该模型被应用于了解硅电极在溶液中的电响应，提供微观洞察到低电压区域，其中表面状态决定半导体电极的带电。
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.