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Tailoring Bandgap of Perovskite BaTiO3 by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study

TitleTailoring Bandgap of Perovskite BaTiO3 by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study
Publication TypeJournal Article
Year of Publication2018
AuthorsYang, F, Yang, L, Ai, CZ, Xie, PC, Lin, SW, Wang, CZ, Lu, XH
JournalNanomaterials
Volume8
Pagination455
Date Published07
Type of ArticleArticle
ISBN Number2079-4991
Accession NumberWOS:000442523100006
Keywordsbasis-set, batio3, bulk, co-doping, First-principles, generalized gradient approximation, halide perovskites, linbo3, Materials Science, photoelectrical, semiconductors, solar-cells, srtio3, Technology - Other Topics, thin-films, total-energy calculations, wave
Abstract

co-doping in terms of narrowing the bandgap and increasing the visible-light absorption. In pure BaTiO3, the bandgap depends on the energy levels of the Ti 3d and O 2p states. The appropriate co-doping can effectively manipulate the bandgap by introducing new energy levels interacting with those of the pure BaTiO3. The optimal co-doping effect comes from the V-Cr co-doping system, which not only has smaller impurity formation energy, but also significantly reduces the bandgap. Detailed analysis of the density of states, band structure, and charge-density distribution in the doping systems demonstrates the synergistic effect induced by the V and Cr co-doping. The results can provide not only useful insights into the understanding of the bandgap engineering by element doping, but also beneficial guidance to the experimental study of BaTiO3 for visible-light photoelectrical applications.

DOI10.3390/nano8070455
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Exploratory Theory

Short TitleNanomaterials
Alternate JournalNanomaterials