Device applications of low‐dimensional semiconductor nanostructures rely on the ability to
rationally tune their electronic properties. However, the conventional doping method by …

Nonequilibrium processes involving electronic and vibrational degrees of freedom in
nanoscale materials are under active experimental investigation. Corresponding theoretical …

MoSi 2 N 4 is a recently developed 2D material that exhibits remarkable thermal,
mechanical, electronic, and optical properties. We used first principles calculations to study …

First-principles calculations are performed to investigate the interaction of physisorbed small
molecules, including CO, H2, H2O, NH3, NO, NO2, and O2, with phosphorene, and their …

We propose here a two-dimensional material based on a single layer of violet or Hittorf's
phosphorus. Using first-principles density functional theory, we find it to be energetically very …

The adsorption of common gas molecules (N2, CO, CO2, H2O, NH3, NO, NO2, and O2) on
germanene is studied with density functional theory. The results show that N2, CO, CO2, and …

On the basis of first-principles calculations, we demonstrate the potential application of
silicene as a highly sensitive molecule sensor for NH3, NO, and NO2 molecules. NH3, NO …

Density functional theory calculations were performed to assess changes in the geometric
and electronic structures of monolayer WS 2 upon adsorption of various gas molecules (H 2 …

Using density functional theory calculations, we demonstrate that the electronic and optical
properties of a buckled arsenene monolayer can be tuned by molecular doping. Effective p …

We demonstrated strong optical absorption in a graphene integrated silicon slot waveguide.
Due to the increase in light intensity and decrease of optical mode confinement in the silicon …