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Tuning electronic and optical properties of monolayer PdSe(2) by introducing defects: first-principles calculations

Based on the density functional theory, the electronic and optical properties of pristine monolayer PdSe(2) with Pd or Se vacancy-defect are investigated. Our results show that the Se defect is energetically more favorable than that of Pd defect. The band gap reduces, and some new midgap states appe...

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Detalles Bibliográficos
Autores principales:	Zhao, X. W., Yang, Z., Guo, J. T., Hu, G. C., Yue, W. W., Yuan, X. B., Ren, J. F.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7055301/ https://www.ncbi.nlm.nih.gov/pubmed/32132623 http://dx.doi.org/10.1038/s41598-020-60949-9

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