|Title||Tailoring Bandgap of Perovskite BaTiO3 by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study|
|Publication Type||Journal Article|
|Year of Publication||2018|
|Authors||Yang, F, Yang, L, Ai, CZ, Xie, PC, Lin, SW, Wang, CZ, Lu, XH|
|Type of Article||Article|
|Keywords||basis-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|
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.
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