Molecular adsorption studies of benzidine on novel Kagome antimonene nanosheets - Insights based on first-principles DFT calculations

For the very first time, our group built a new kagome antimonene nanosheet (kagome-Sb-ns) to study the adsorption behavior of benzidine molecule on the surface of kagome-Sb-ns using the first-principles calculation. The kagome-Sb-ns exhibit a class of semiconductors with an energy gap of 0.615 eV. At first, the geometrical stability of kagome-Sb-ns was confirmed by negative cohesive formation energy of -7.643 eV/atom. In the present study, the GGA/B3LYP-D2 exchange-correlation functional and double- zeta-polarization basis set is used. In addition, the dynamic-stability of kagome-Sb-ns is also established with phonon band-maps, which owns only real frequency. The electronic characteristics of kagome-Sb-ns are explored using band structure and density of state maps. Importantly, different favorable interaction sites (hollow, normal, parallel, top-triangle, and valley triangle site) of benzidine molecule on kagome-Sb-ns were investigated with the dominant factors namely, Bader charge transfer, average band gap changes, and binding energy. The binding energy of the global interaction sites is noticed to be in the range -0.148 to -0.420 eV owing to the physisorption of benzidine on kagome-Sb-ns. The novel finding recommends that kagome-Sb-ns can be efficiently used as a chemical sensor to examine benzidine molecules. (C) 2020 Elsevier B.V. All rights reserved.