The Impact of Iron Adsorption on the Electronic and Photocatalytic Properties of the Zinc Oxide (0001) Surface: A First-Principles Study

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...

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Bibliographic Details
Main Authors: Jingsi Cheng, Ping Wang, Chao Hua, Yintang Yang, Zhiyong Zhang
Format: Article
Language:English
Published: MDPI AG 2018-03-01
Series:Materials
Subjects:
ZnO (0001) surface
first-principles
iron
optical properties
photocatalytic
Online Access:http://www.mdpi.com/1996-1944/11/3/417

Internet

http://www.mdpi.com/1996-1944/11/3/417

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