Prediction of semiconductor band edge positions in aqueous environments from first principles
Name
Wu-2011-Prediction of semico.pdf
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Author(s)
Wu, Yabi
Chan, Maria K.
Ceder, Gerbrand
Date Issued
June 2011
Journal
Physical review B
Publisher
American Physical Society
Citation
Wu, Yabi, M. Chan, and G. Ceder. “Prediction of Semiconductor Band Edge Positions in Aqueous Environments from First Principles.” Physical Review B 83.23 (2011) : n. pag. ©2011 American Physical Society
Version
Final published version
Abstract
The ability to predict a semiconductor's band edge positions in solution is important for the design of water-splitting photocatalyst materials. In this paper, we introduce a first-principles method to compute the conduction-band minima of semiconductors relative to the water H2O/H2 [H subscript 2 O / H subscript 2] level using density functional theory with semilocal functionals and classical molecular dynamics. We test the method on six well known photocatalyst materials: TiO2 [Ti O subscript 2], WO3 [W O subscript 3], CdS, ZnSe, GaAs, and GaP. The predicted band edge positions are within 0.34 eV of the experimental data, with a mean absolute error of 0.19 eV.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.83.235301
