Surface functionalization of GeC monolayer with F and Cl: Electronic and optical properties

Doping P atom with a lone pair: an effective strategy to realize high HER catalytic activity and avoid deactivation under wide H* coverage on 2D silicene and germanene by increasing the structural rigidity

“…Our computed lattice parameters are 3.094, 3.253, 3.843 and 4.007 Å, respectively, and the corresponding calculated bond lengths d Si–C , d Ge–C , d Si–Si and d Ge–Ge are 1.786, 1.883, 2.269 and 2.418 Å, respectively, all of which are well consistent with the previously reported values. 71–73…”

“…Our computed lattice parameters are 3.094, 3.253, 3.843 and 4.007 Å, respectively, and the corresponding calculated bond lengths d Si-C , d Ge-C , d Si-Si and d Ge-Ge are 1.786, 1.883, 2.269 and 2.418 Å, respectively, all of which are well consistent with the previously reported values. [71][72][73] Subsequently, we carried out the relevant calculations to estimate the HER catalytic activity of these four 2D monolayer systems, SiC, GeC, silicene and germanene. It is well known that the HER catalytic activity of a material is closely correlated to the adsorption energy of a single H atom on its surface, so the adsorption free energy of H* (ΔG H* ) can be used as a reliable indicator to evaluate the HER catalytic activity of the site.…”

Role of planar buckling on the electronic, thermal, and optical properties of Germagraphene nanosheets

“…Likewise, the mechanical, electronic, and magnetic properties of a GeC monolayer can be modified through hydrogen or halogen passivation [20,21] Doping a GeC monolayer could be considering as another technique to modify the band gap. For instance, F and C dopant atoms in a GeC monolayer disrupt the planar structure and a surface-functionalized GeC monolayer with low-buckling results [22]. With this type of doping the band gap is seen to vary from 2.8 eV to 3.2 eV in calculations using HSE.…”

Novel electronic and magnetic features in XC (X = Si and Ge) monolayers induced by doping with group-VA atoms

“…Similar features have also been obtained through chemical functionalization approaches, such as halogenation and hydrogenation. [34][35][36][37] On the other hand, most 2D materials are intrinsically nonmagnetic metals or semiconductors. Therefore, huge research efforts have been devoted to magnetizing them in order to achieve applications in spintronic devices.…”