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Chin. Phys. B, 2017, Vol. 26(1): 017806    DOI: 10.1088/1674-1056/26/1/017806
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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
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.
Keywords:  two-dimensional material      first-principles      band gap      optical properties  
Received:  07 August 2016      Revised:  08 September 2016      Accepted manuscript online: 
PACS:  78.67.-n (Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures)  
  73.20.At (Surface states, band structure, electron density of states)  
  31.15.A- (Ab initio calculations)  
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

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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