Electronic and optical properties of bulk and surface of CsPbBr(3) inorganic halide perovskite a first principles DFT 1/2 approach

This work aims to test the effectiveness of newly developed DFT-1/2 functional in calculating the electronic and optical properties of inorganic lead halide perovskites CsPbBr(3). Herein, from DFT-1/2 we have obtained the direct band gap of 2.36 eV and 3.82 eV for orthorhombic bulk and 001-surface,...

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Detalles Bibliográficos
Autores principales: Ezzeldien, Mohammed, Al-Qaisi, Samah, Alrowaili, Z. A., Alzaid, Meshal, Maskar, E., Es-Smairi, A., Vu, Tuan V., Rai, D. P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8523715/
https://www.ncbi.nlm.nih.gov/pubmed/34663843
http://dx.doi.org/10.1038/s41598-021-99551-y

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