CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Tunable band gap and optical properties of surface functionalized Sc2C monolayer |
Shun Wang(王顺)1,2,3, Yu-Lei Du(杜宇雷)1, Wen-He Liao(廖文和)1 |
1. School of Mechanical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China; 2. School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, China; 3. School of Materials Science and Engineering, Henan University of Technology, Zhengzhou 450001, China |
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Abstract Using the density functional theory, we have investigated the electronic and optical properties of two-dimensional Sc2C monolayer with OH, F, or O chemical groups. The electronic structures reveal that the functionalized Sc2C monolayers are semiconductors with a band gap of 0.44-1.55 eV. The band gap dependent optical parameters, like dielectric function, absorption coefficients, reflectivity, loss function, and refraction index were also calculated for photon energy up to 20 eV. At the low-energy region, each optical parameter shifts to red, and the peak increases obviously with the increase of the energy gap. Consequently, Sc2C monolayer with a tunable band gap by changing the type of surface chemical groups is a promising 2D material for optoelectronic devices.
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Received: 07 August 2016
Revised: 08 September 2016
Accepted manuscript online:
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PACS:
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78.67.-n
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(Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures)
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73.20.At
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(Surface states, band structure, electron density of states)
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31.15.A-
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(Ab initio calculations)
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Fund: Project supported by the Fundamental Research Funds for the Central Universities, China (Grant No. 30915014101). |
Corresponding Authors:
Yu-Lei Du
E-mail: yuleidu@126.com
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Cite this article:
Shun Wang(王顺), Yu-Lei Du(杜宇雷), Wen-He Liao(廖文和) Tunable band gap and optical properties of surface functionalized Sc2C monolayer 2017 Chin. Phys. B 26 017806
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