Tuning the electronic and optical properties of graphene sheet by functionalization: an ab-initio study

Abhishek Kumar; Nivedita Pandey; Subhananda Chakrabarti

doi:10.1117/12.2542276

2 March 2020 Tuning the electronic and optical properties of graphene sheet by functionalization: an ab-initio study

Abhishek Kumar, Nivedita Pandey, Subhananda Chakrabarti

Proceedings Volume 11274, Physics and Simulation of Optoelectronic Devices XXVIII; 112741U (2020) https://doi.org/10.1117/12.2542276
Event: SPIE OPTO, 2020, San Francisco, California, United States

Abstract

Ab-initio density functional theory (DFT) in a combination with Kubo-Greenwood formalism-based simulations was performed to tailor the structural, electronic and optical properties of functionalized graphene. Halogen atoms (X= Fluorine, Chlorine, Bromine and Iodine) were used to functionalize both sides of the graphene sheet. Functionalization of graphene with fluorine (F) on both sides results in sp2 to the sp3 transformation of hybridization in carbon (C) atom. A band gap of 3.20 eV (direct gap) and 1.51 eV (indirect gap) have been observed when the F and chlorine (Cl) atoms were used to functionalize the graphene sheet respectively. While functionalization of the graphene sheet with bromine (Br) and iodine (I) changes the semi-metallic behavior of graphene to pure metal. The optical properties of functionalized graphene have been examined by calculating the absorption coefficient. Graphene sheet size dependence on the absorption coefficient for the functionalized graphene has been also investigated. Simulated results indicate that absorption coefficient decreases with increase in the size of the functionalized graphene sheet in case of X= F, Br, and I. While for the case of X= Cl, the absorption coefficient increases with increase in the size of the functionalized graphene sheet. The absorption coefficient for the case of X= F and Cl lies in the ultraviolet and visible region respectively. For the case of X= Br, and I, the absorption coefficient lies in all region (infrared, visible and ultraviolet) with the highest absorption coefficient as compared to X= F, and Cl.

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Abhishek Kumar, Nivedita Pandey, and Subhananda Chakrabarti "Tuning the electronic and optical properties of graphene sheet by functionalization: an ab-initio study", Proc. SPIE 11274, Physics and Simulation of Optoelectronic Devices XXVIII, 112741U (2 March 2020); https://doi.org/10.1117/12.2542276

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KEYWORDS

Graphene

Absorption

Chlorine

Fluorine

Bromine

Optical properties

Chemical species

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