Publication

Alignment of Redox Levels at Semiconductor-Water Interfaces

Alfredo Pasquarello
2017
Journal Articles

Abstract

We determine the band alignment between various semiconductors and liquid water by combining molecular dynamics (MD) simulations of atomistic interface models, electronic-structure calculations at the hybrid-functional and GW level, and a computational standard hydrogen electrode. Our study comprises GaAs, GaP, GaN, CdS, ZnO, SnO 2 , rutile TiO 2 , and anatase TiO 2. For each semiconductor, we generate atom

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Alfredo Pasquarello
2017
Journal Articles

Abstract

Official source

Related concepts (32)

Semiconductor device

A semiconductor device is an electronic component that relies on the electronic properties of a semiconductor material (primarily silicon, germanium, and gallium arsenide, as well as organic semiconductors) for its function. Its conductivity lies between conductors and insulators. Semiconductor devices have replaced vacuum tubes in most applications. They conduct electric current in the solid state, rather than as free electrons across a vacuum (typically liberated by thermionic emission) or as free electrons and ions through an ionized gas.

Semiconductor

A semiconductor is a material which has an electrical conductivity value falling between that of a conductor, such as copper, and an insulator, such as glass. Its resistivity falls as its temperature rises; metals behave in the opposite way. Its conducting properties may be altered in useful ways by introducing impurities ("doping") into the crystal structure. When two differently doped regions exist in the same crystal, a semiconductor junction is created.

Electronic band structure

In solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands). Band theory derives these bands and band gaps by examining the allowed quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules.

Related publications (4)

Alignment of Redox Levels at Semiconductor-Water Interfaces

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