Unveiling the potential of graphene and S-doped graphene nanostructures for toxic gas sensing and solar sensitizer cell devices: insights from DFT calculations

In this work, we explore the potential of 2D materials, particularly graphene and its derivatives, for eco-friendly electricity generation and air pollution reduction. Leveraging the significant surface area of graphene nanomaterials, the susceptibility of these graphene-based nanostructures to hazardous substances and their applicability in clean solar cell (SSC) devices were systematically investigated using density functional theory (DFT), as implemented within Gaussian 5.0 code. Time-dependent DFT (TD-DFT) was employed to characterize the UV-visible spectrum of unstrained nanostructures. Herein, we considered three potentially harmful gases—CO, NH3, and Br2. Adsorption calculations revealed a notable interaction between the pure graphene nanostructure and Br2 gas, while the S-doped counterpart exhibited reduced interaction. Saturated S-doped nanostructures demonstrated an enhanced affinity for NH3 and CO gases compared to their pure S-doped counterparts, attributed to the sulfur (S) atom facilitating gas molecule binding to the nanostructure’s surface. Furthermore, simulations of the SSC device architecture indicated the superior performance of the pure graphene nanostructure in terms of light-harvesting efficiency, injection energy, and electron injection into the lower conduction band of CBM titanium dioxide (TiO2). These findings suggest a potential avenue for developing nanostructures tailored for SSC devices and gas sensors, offering a dual solution to address air pollution concerns. Density function theory was used to compute the ground and excited state properties for pure and sulfur-doped graphene nanostructures. The hybrid function B3LYP with a 6–31G* basis set was utilized to describe the exchange correlation. Gauss Sum 2.2 software is used to estimate the density of state (DOS) for all structures under investigation.