First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces

Neerav Kharche, James T. Muckerman, Mark S. Hybertsen

Research output: Contribution to journalArticlepeer-review

53 Citations (Scopus)


A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1b1 energy level in water. The application to the specific cases of nonpolar (101¯0) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and the dynamical fluctuations in the interface Zn-O and O-H bond orientations. These effects contribute up to 0.5 eV.

Original languageEnglish
Article number176802
JournalPhysical review letters
Issue number17
Publication statusPublished - Oct 21 2014

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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