Atomistic Study of the Bandgap Engineering of Two-Dimensional Silicon Carbide by Hydrogenation.

This work studied hydrogen adsorption by a two-dimensional silicon carbide using a combined molecular dynamics and density functional theory approach. The geometrical properties of partially and fully hydrogenated structures were investigated, considering the effect of zero-point energy. The preferred hydrogen atom location is on top of silicon atoms.

Enhanced quantum capacitance of MX(M = Fe, Co, Ni, Cu, and Zn; X = N, P) moieties embedded graphene: a DFT study.

In this work, density functional theory calculations are performed to study the impact of embedding transition metal-(N/P)moieties in graphene on its geometric structure, electronic properties, and quantum capacitance. Enhancement of quantum capacitance of transition metal doped nitrogen/phosphorus pyridinic graphenes is observed, which is directly related to the availability of states near the Fermi level. The findings show that electronic properties and hence quantum capacitance of graphene can be tuned by varying transition metal dopants and/or their coordination environment.