Tunable band gap and optical properties of surface functionalized Sc2C monolayer

doi:10.1088/1674-1056/26/1/017806

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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Tunable band gap and optical properties of surface functionalized Sc2C monolayer

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Tunable band gap and optical properties of surface functionalized Sc₂C monolayer