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...

Descripción completa

Detalles Bibliográficos
Autores principales: Wu, Hsuan-Chung, Chen, Hsing-Hao, Zhu, Yu-Ren
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5509097/
https://www.ncbi.nlm.nih.gov/pubmed/28773769
http://dx.doi.org/10.3390/ma9080647

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5509097/
https://www.ncbi.nlm.nih.gov/pubmed/28773769
http://dx.doi.org/10.3390/ma9080647

Ejemplares similares