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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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Detalles Bibliográficos
Autores principales:	Cheng, Jingsi, Wang, Ping, Hua, Chao, Yang, Yintang, Zhang, Zhiyong
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5872996/ https://www.ncbi.nlm.nih.gov/pubmed/29534524 http://dx.doi.org/10.3390/ma11030417

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