A DFT study of the adsorption of F atoms on germanene nanoribbons

By Vo Van On, Nguyen Duy Khanh, Nguyen Thanh Tung, Hoang Van Ngoc and Huynh Thi Phuong Thuy
DOI: 10.37550/tdmu.EJS/2022.03.315

In the paper, we investigate the structure and electronic properties of the pristine germanene nanoribbon and four adsorption configurations of 1F and 2F on the substrate of germanene nanoribbon. We obtained the parameters of the most stable structures of pristine germanene nanoribbon and four adsorption configurations. The band structure and the density of state and the part density of state for each element were also obtained. Findings show the adsorption configuration of 1F-GeNR.bridge has no band structure, while other configurations are semimetals with band gap from 0.175eV to 0.67eV; both four adsorption configurations are chemisorption and non-magnetic. The charge distribution of all configurations also was investigated; it showed that there is a charge shift from Ge atoms towards F atoms due to their electronegativity difference.