Journal
PHYSICA B-CONDENSED MATTER
Volume 428, Issue -, Pages 48-52Publisher
ELSEVIER
DOI: 10.1016/j.physb.2013.07.016
Keywords
SnO2; Defect; First-principles
Categories
Funding
- Natural Science Foundation of Xinjiang Uygur Autonomous Region Department of Education [XJEDU2011I52]
- Teaching Research Foundation of Xinjiang Uygur Autonomous Region Department of Education [[2010]15]
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The electronic and optical properties of Al-doped SnO2 without and with 0 vacancies are investigated by means of first-principles calculations. Our results indicate that Al-doped SnO2 is of p-type conductivity character and its band gap decreases compared with undoped SnO2. The accompanied oxygen vacancies can introduce localized gap states below the bottom of the conduction band and lead to the conductivity character translating to n-type from p-type in Al-doped SnO2. The localized gap states are contributed by the hybridizing of Sn 5s, Sp, O 2p, and Al 3p states and the density of these states becomes much stronger with oxygen vacancies increasing. Meanwhile, Fermi level shifts upward, showing a stronger n-type conductive character. With respect to the optical properties, Al-doped SnO2 has a weak absorption peak at about 2.73 eV in the visible region, while the presence of oxygen vacancies reinforces the absorption in the visible light region. (C) 2013 Elsevier B.V. All rights reserved.
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