▎ 摘　　要

We studied the absorption capacity, optoelectronic and non-linear optical (NLO) properties of graphene oxide nanosheet (GON) and its doped derivatives with aluminum (-Al) atoms. The investigations have been performed using three functionals (B3LYP, B3LYP-D3 and omega B97XD) of the density functional theory (DFT) associated to the basis set 6-31+G(d,p). Aluminum atoms were incorporated into GON at different sites in order to search for suitable candidates that could lead to the enhancement of NLO properties and decrease the band gap value of pristine graphene oxide. As per our molecular investigations, several doped molecular design schemes based on push-pull models of GON were proposed. The best electronic and NLO configurations responses highlight the doped derivatives which were obtained by replacement of carbon atoms which support the functional groups present on the honeycomb lattice of GON with -Al atoms.