Electronic and optical properties of vacancy-doped WS2 monolayers
Monolayers of tungsten disulfide doped with atomic vacancies have been investigated for the first time by density functional theory calculations. The results reveal that the atomic vacancy defects affect the electronic and optical properties of the tungsten disulfide monolayers. The strongly ionic c...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2012-12-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4768261 |
| _version_ | 1811274764843483136 |
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| author | Jian-wei Wei Zeng-wei Ma Hui Zeng Zhi-yong Wang Qiang Wei Ping Peng |
| author_facet | Jian-wei Wei Zeng-wei Ma Hui Zeng Zhi-yong Wang Qiang Wei Ping Peng |
| author_sort | Jian-wei Wei |
| collection | DOAJ |
| description | Monolayers of tungsten disulfide doped with atomic vacancies have been investigated for the first time by density functional theory calculations. The results reveal that the atomic vacancy defects affect the electronic and optical properties of the tungsten disulfide monolayers. The strongly ionic character of the W-S bonds and the non-bonding electrons of the vacancy defects result in spin polarization near the defects. Moreover, the spin polarization of single W atomic vacancies has a larger range than for one or two S atomic vacancies. In particular, increased intensity of absorption and red shift of optical absorption are universally observed in the presence of these atomic defects, which are shown to be a fundamental factor in determining the spin transport and optical absorption of tungsten disulfide monolayers. |
| first_indexed | 2024-04-12T23:25:59Z |
| format | Article |
| id | doaj.art-4bd0337b064f4eee9aee564f4dc9ee39 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-04-12T23:25:59Z |
| publishDate | 2012-12-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-4bd0337b064f4eee9aee564f4dc9ee392022-12-22T03:12:25ZengAIP Publishing LLCAIP Advances2158-32262012-12-0124042141042141-710.1063/1.4768261042204ADVElectronic and optical properties of vacancy-doped WS2 monolayersJian-wei Wei0Zeng-wei Ma1Hui Zeng2Zhi-yong Wang3Qiang Wei4Ping Peng5School of Optoelectronic Information, Chongqing University of Technology, Chongqing 400054, P.R. ChinaSchool of Optoelectronic Information, Chongqing University of Technology, Chongqing 400054, P.R. ChinaSchool of Physical Science and Technology, Yangtze University, Jingzhou 434023, P.R. ChinaSchool of Optoelectronic Information, Chongqing University of Technology, Chongqing 400054, P.R. ChinaSchool of Optoelectronic Information, Chongqing University of Technology, Chongqing 400054, P.R. ChinaSchool of Science and Technology of Materials, Hunan University, Changsha 410082, P.R. ChinaMonolayers of tungsten disulfide doped with atomic vacancies have been investigated for the first time by density functional theory calculations. The results reveal that the atomic vacancy defects affect the electronic and optical properties of the tungsten disulfide monolayers. The strongly ionic character of the W-S bonds and the non-bonding electrons of the vacancy defects result in spin polarization near the defects. Moreover, the spin polarization of single W atomic vacancies has a larger range than for one or two S atomic vacancies. In particular, increased intensity of absorption and red shift of optical absorption are universally observed in the presence of these atomic defects, which are shown to be a fundamental factor in determining the spin transport and optical absorption of tungsten disulfide monolayers.http://dx.doi.org/10.1063/1.4768261 |
| spellingShingle | Jian-wei Wei Zeng-wei Ma Hui Zeng Zhi-yong Wang Qiang Wei Ping Peng Electronic and optical properties of vacancy-doped WS2 monolayers AIP Advances |
| title | Electronic and optical properties of vacancy-doped WS2 monolayers |
| title_full | Electronic and optical properties of vacancy-doped WS2 monolayers |
| title_fullStr | Electronic and optical properties of vacancy-doped WS2 monolayers |
| title_full_unstemmed | Electronic and optical properties of vacancy-doped WS2 monolayers |
| title_short | Electronic and optical properties of vacancy-doped WS2 monolayers |
| title_sort | electronic and optical properties of vacancy doped ws2 monolayers |
| url | http://dx.doi.org/10.1063/1.4768261 |
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