The Impact of Iron Adsorption on the Electronic and Photocatalytic Properties of the Zinc Oxide (0001) Surface: A First-Principles Study
The structural stability, electronic structure, and optical properties of an iron-adsorbed ZnO (0001) surface with three high-symmetry adsorption sites are investigated with first-principle calculations on the basis of density functional theory and the Hubbard-U method. It is found that the iron ada...
Main Authors: | , , , , |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2018-03-01
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Series: | Materials |
Subjects: | |
Online Access: | http://www.mdpi.com/1996-1944/11/3/417 |