Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 73, Issue -, Pages 139-145Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2013.02.027
Keywords
Conducting materials; Density functional theory calculations; Point defects; Electronic structure; Indium sulfide
Categories
Funding
- National Natural Science Foundation of China [21263006]
- Science Research Foundation of Educational Commission of Yunnan Province of China [2012Y542]
- Introduced Talents Foundation of Kunming University of Science and Technology
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Using density functional theory calculations, the effects of point defects, including sulfur vacancy, indium vacancy, and niobium doping, on the crystal structure, electronic structure, and optical properties of beta-In2S3 have been investigated. If the host contains the sulfur or indium vacancy, its band gap will be narrowed, while the niobium doping slightly broadens the band gap of beta-In2S3. In the case of indium vacancy or niobium doping, the point defect introduces some impurity energy levels above the top of the valence band or below the bottom of the conduction band. These impurity energy levels could act as the intermediate band, which is used in the multi-photon absorption. Combined with the calculated results, accurate molecular orbital diagrams are proposed. (C) 2013 Elsevier B.V. All rights reserved.
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