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Title: Tailoring Bandgap of Perovskite BaTiO 3 by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study

Abstract

The physical and chemical properties of V-M" and Nb-M" (M" is 3d or 4d transition metal) co-doped BaTiO 3 were studied by first-principles calculation based on density functional theory. Our calculation results show that V-M" co-doping is more favorable than Nb-M" co-doping in terms of narrowing the bandgap and increasing the visible-light absorption. In pure BaTiO 3, 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 BaTiO 3. 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 BaTiO 3 for visible-light photoelectrical applications.

Authors:
 [1];  [2];  [1];  [1];  [1];  [3];  [4]
  1. Hainan Univ., Haikou (China). State Key Lab. of Marine Resource Utilization in South China Sea. College of Materials and Chemical Engineering
  2. Hainan Univ., Haikou (China). College of Materials and Chemical Engineering
  3. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
  4. Sun Yat-Sen Univ., Guangzhou (China). School of Chemistry
Publication Date:
Research Org.:
Ames Lab. and Iowa State Univ., Ames, IA (United States); Hainan Univ., Haikou (China); Sun Yat-Sen Univ., Guangzhou (China)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Key Research and Development Program of Hainan Province (China); National Natural Science Foundation of China (NNSFC)
OSTI Identifier:
1469159
Report Number(s):
IS-J-9746
Journal ID: ISSN 2079-4991; PII: nano8070455
Grant/Contract Number:  
AC02-07CH11358; ZDYF2017166; 51462008; 61764003
Resource Type:
Accepted Manuscript
Journal Name:
Nanomaterials
Additional Journal Information:
Journal Volume: 8; Journal Issue: 7; Journal ID: ISSN 2079-4991
Publisher:
MDPI
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; BaTiO3; co-doping; first-principles; photoelectrical

Citation Formats

Yang, Fan, Yang, Liang, Ai, Changzhi, Xie, Pengcheng, Lin, Shiwei, Wang, Cai -Zhuang, and Lu, Xihong. Tailoring Bandgap of Perovskite BaTiO3 by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study. United States: N. p., 2018. Web. doi:10.3390/nano8070455.
Yang, Fan, Yang, Liang, Ai, Changzhi, Xie, Pengcheng, Lin, Shiwei, Wang, Cai -Zhuang, & Lu, Xihong. Tailoring Bandgap of Perovskite BaTiO3 by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study. United States. doi:10.3390/nano8070455.
Yang, Fan, Yang, Liang, Ai, Changzhi, Xie, Pengcheng, Lin, Shiwei, Wang, Cai -Zhuang, and Lu, Xihong. Thu . "Tailoring Bandgap of Perovskite BaTiO3 by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study". United States. doi:10.3390/nano8070455. https://www.osti.gov/servlets/purl/1469159.
@article{osti_1469159,
title = {Tailoring Bandgap of Perovskite BaTiO3 by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study},
author = {Yang, Fan and Yang, Liang and Ai, Changzhi and Xie, Pengcheng and Lin, Shiwei and Wang, Cai -Zhuang and Lu, Xihong},
abstractNote = {The physical and chemical properties of V-M" and Nb-M" (M" is 3d or 4d transition metal) co-doped BaTiO3 were studied by first-principles calculation based on density functional theory. Our calculation results show that V-M" co-doping is more favorable than Nb-M" 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.},
doi = {10.3390/nano8070455},
journal = {Nanomaterials},
number = 7,
volume = 8,
place = {United States},
year = {2018},
month = {6}
}

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