Journal
CHEMICAL PHYSICS LETTERS
Volume 754, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2020.137732
Keywords
Density functional calculation; Sn-doped TiO2; Oxygen defects; Dopant migration
Funding
- Natural Science Foundation of Jiangsu Province [BK20150480]
- Senior Talent Foundation of Jiangsu University [15JDG036]
- National Natural Science Foundation of China [21703145]
- Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)
- Fund for Innovative Research Teams of Jiangsu Higher Education Institutions
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In this work, we investigated the influence of oxygen vacancy on the electronic band structures and dopant migration properties of Sn-doped TiO2 (both rutile and anatase phases) using density functional calculations. Our results demonstrated that the oxygen vacancy could significantly reduce electronic band gaps of Sn-doped TiO2, and result in direct-indirect transition of band structures. The migration of interstitial Sn atom in rutile phase is found to be much easier than that in anatase phase, and the presence of oxygen vacancy can significantly reduce the migration barrier.
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