Investigation of the adsorption behavior of the adenine nucleobase molecules on the WS2 nanosheets and their transition metal (Co, Ni) modified structures via DFT

[Display omitted] •Adenine adsorption on Co and Ni modified WS2 nanosheets were studied.•Co and Ni decoration enhances the sensing performance for adenine nucleobase.•Co and Ni modified WS2 nanosheets can be used as an effective candidate for trapping adenine molecules. In this work, the adsorption and sensing properties of adenine nucleobases on the surface of WS2 nanosheets modified with Co and Ni transition metals have been examined using the density functional theory (DFT) calculations. The adsorption energies and optimum distances of nucleobases towards the modified nanostructures have been evaluated to describe the structural stability. Because of negative and large adsorption energies, all the adsorption processes are spontaneous with chemisorption nature. Smaller band gap of the Co and Ni modified WS2 nanosheets indicates relatively improved conductivity of these nanostructures compared with the pristine system. Based on spin-polarized calculations, the Co and Ni functionalized WS2 nanosheets exhibit magnetic properties with large magnetic moments. This investigation demonstrated that Co and Ni modified WS2 substrates possess superior sensing properties as compared to the pristine ones. Therefore, the sensor nanomaterial may be strongly utilized in detecting and biosensing of adenine nucleobases.