Data of electronic, reactivity, optoelectronic, linear and non-linear optical parameters of doping graphene oxide nanosheet with aluminum atom
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Date
2022
Authors
Foadin, Crevain Souop Tala
Nya, Fridolin Tchangnwa
Malloum, Alhadji
Conradie, Jeanet
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
We have established a design to increase the absorption capacity, optoelectronic, linear and nonlinear optical prop- erties of the graphene oxide nanosheet (GON) based on the coronene molecule [C 24 H 12 ] with the help of doping, using the aluminum atom. The attachment of functional groups to the coronene surface was defined according to the Lerf-Klinowski model, based on experimental predic- tions [1] . Two GON structures (GON1 and GON2 with for- mula (C 24 H 11 )(O)(OH)COOH)) have been proposed for this purpose, and it should be noted that each of them is dis- tinguished by a different distribution of functional groups within their honeycomb lattice. A series of substitutions of the carbon atoms of the two isomers considered GON1 and GON2 were performed with the aluminum atom, resulting in the abbreviated derivative systems GON1-Alx and GON2- Alx ( x = 1–6), respectively to each of the GON1 and GON2 units. In this work, we provide data carried out in the gas phase, from density functional theory (DFT) methods that al- lowed us to understand the effects of aluminum atom dop- ing on the circular graphene oxide nanosheets. First, we report the wavenumber data related to the IR spectrum peak characteristics computed at the B3LYP, B3LYP-D3 and ωB97XD/6–31 + G(d,p) levels of theory, that allowed us to val- idate the designs of both proposed graphene oxide models. Then, we provide electronic, reactivity, optoelectronic, linear and nonlinear optical data parameters of both graphene ox- ide nanosheets and their aluminum-doped derivatives com- puted at the B3LYP, B3LYP-D3 and /6-31 + G(d,p) levels of the- ory. Finally the UV-vis spectra of the investigated compounds evaluated from time-dependent (TD) B3LYP and B3LYP-D3/6- 31 + G(d,p) levels of theory and the HOMO & LUMO orbitals of the derivatives of graphene oxide isomers computed at the B3LYP/6-31 + G(d,p) level of theory are provided. In addi- tion, the raw data of UV-vis spectra, optoelectronic parame- ters, Cartesian coordinates of all studied compounds and also those of IR spectra of both studied graphene oxide models are provided as supplementary file. The data reported in this work are useful to expose some specific positions of alu- minum within circular model of graphene oxide nanosheet that improve its electronic, reactive, optoelectronic, linear and nonlinear optical characteristics. All the formulas and de- tails of calculation performed to obtain the data reported in this work are provided in our previous work (Foadin et al., 2020) and summarized in the experimental section of this paper. To learn more about the ideal doping positions of the aluminum atom within both proposed graphene oxide de- signs that increase their electronic, reactivity, optoelectronic, linear optical and nonlinear optical properties, respectively, please see the corresponding main research paper (Foadin et al., 2022).
Description
Keywords
Graphene oxide nanosheet, Aluminum-doping, Electronic parameters, Reactivity parameters, Optoelectronic parameters, Linear and nonlinear optical parameters
Citation
Foadin, C.S.T., Nya, F.T., Malloum, A., & Conradie, J. (2022). Data of electronic, reactivity, optoelectronic, linear and non-linear optical parameters of doping graphene oxide nanosheet with aluminum atom. Data in Brief, 41, 107840. https://doi.org/10.1016/j.jmgm.2021.108075