Tuning the electronic structure of 2D porous materials by small molecules adsorption

A comparative study about the adsorption of individual atoms and functional groups on graphenylene and its inorganic counterpart composed of boron and nitrogen atoms is reported and analyzed. In addition, the adsorptions of hydrogen and oxygen, in atomic and molecular forms, were investigated considering fixed concentrations of 3 % (for hexagonal materials) and 2 % (for biphenylene geometries). Structural and electronic effects of atomic/molecular adsorption reveal the possibility of control on charge mobility and band gap opening for these materials. For instance, the band gap can be enlarged or narrowed depending on the chemical species and the concentration over the surface.