A Comparative DFT Investigation on the Structural, Electric, Thermodynamic, and Optical Properties of the Pristine and Various Metals and Nonmetals (Li, Be, B, N, O, and F) Doped Graphene and Silicene Nanosheets

Abstract

In recent times 2D nanosheets have come to the fore of the attention of researchers due to their unique properties. In this work, the comparative studies between graphene and silicene nanosheets before and after doping with different metals and nonmetals doping have been performed using a quantum mechanical approach, density functional theory (DFT) employing B3LYP functional along with the LanL2DZ. For Li, Be, B, N, O, and F dopants, periodic changes have been observed for both graphene and silicene nanosheets. Li doping causes increasing surface area and higher reactivity which suggests its feasibility in sensor development. On the other hand, N causes higher structural, and thermodynamical stability along with favorable electric properties. So, based on purposes, both Li and N-doped graphene and silicene nanosheets are suitable for real-life applications, especially in emerging technologies including supercapacitors, optoelectronic sensing devices, energy storage devices, and so on.