Programme

P.54 -- Poster, VCTP-46

Date: Wednesday, 6 October 2021

Time: 08:30 - 10:00

Structure and Electronic Properties of Germanene Nanoribbons Under Sodium Doping Effect: A DFT Study

Vo Van On, Huynh Thi Phuong Thuy

Institute of Applied Technology, Thu Dau Mot University, Binh Duong, Vietnam

In the paper, the first-principles calculations are carried out to study the structural and electronic properties of sodium-adsorbed germanene nanoribbons (GeNRs) with three configures of the ratio of Na: Ge are 1:12; 1: 6, and 1:3. Specifically, the feature-rich properties are determined through the complete theoretical framework developed under the DFT calculations, including the binding energies, optimal lattice parameters, atom-projected band structures, orbital- and atom-projected density of states (DOSs), and charge density distributions. Results show that sodium (Na) adatom favorably adsorbs at the hollow site of GeNRs. The Na-doped systems belong to physical adsorptions due to their binding energies are less than -3eV, the adsorption energy gets -2.8eV in the 2Na_NRGe configuration. The bandgap of the Na-NRGe adsorption system seems to depend on the adsorption sites of Na on the NRGe substrate, it reaches a minimum of - 0.65eV in the 2Na-NRGe configuration at the hollow site. The feature-rich electronic properties of GeNRs induced by the Sodium adatom doping effect are suitable for various applications in electronic devices.

Presenter: On Van Vo