Data of electronic, reactivity, optoelectronic, linear and non-linear optical parameters of doping graphene oxide...

We have established a design to increase the absorption capacity, optoelectronic, linear and nonlinear optical properties of the graphene oxide nanosheet (GON) based on the coronene molecule [C₂₄H₁₂] 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 predictions [1]. Two GON structures (GON1 and GON2 with formula (C₂₄H₁₁)(O)(OH)COOH)) have been proposed for this purpose, and it should be noted that each of them is distinguished 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 allowed us to understand the effects of aluminum atom doping 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 validate the designs of both proposed graphene oxide models. Then, we provide electronic, reactivity, optoelectronic, linear and nonlinear optical data parameters of both graphene oxide nanosheets and their aluminum-doped derivatives computed at the B3LYP, B3LYP-D3 and /6-31+G(d,p) levels of theory. 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 addition, the raw data of UV-vis spectra, optoelectronic parameters, 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 aluminum within circular model of graphene oxide nanosheet that improve its electronic, reactive, optoelectronic, linear and nonlinear optical characteristics. All the formulas and details 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 designs that increase their electronic, reactivity, optoelectronic, linear optical and nonlinear optical properties, respectively, please see the corresponding main research paper (Foadin et al., 2022).