Tunable band gap and optical properties of surface functionalized Sc_2C monolayer |
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Institution: | 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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Keywords: | two-dimensional material first-principles band gap optical properties |
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