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Effects of Al-Impurity Type on Formation Energy, Crystal Structure, Electronic Structure, and Optical Properties of ZnO by Using Density Functional Theory and the Hubbard-U Method

We systematically investigated the effects of Al-impurity type on the formation energy, crystal structure, charge density, electronic structure, and optical properties of ZnO by using density functional theory and the Hubbard-U method. Al-related defects, such as those caused by the substitution of...

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Detalhes bibliográficos
Publicado no:Materials (Basel)
Main Authors: Wu, Hsuan-Chung, Chen, Hsing-Hao, Zhu, Yu-Ren
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI 2016
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5509097/
https://ncbi.nlm.nih.gov/pubmed/28773769
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ma9080647
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