Title: The evolution in characteristics of germanene upon hydrogenation

Authors: Hanh Thi-Thu Tran; Hoang Huy Mai; Chien Mau Dang

Addresses: Ho Chi Minh City University of Technology (HCMUT), Ho Chi Minh City, 268 Ly Thuong Kiet Street, District 10, Ho Chi Minh City, 700000, Vietnam; Vietnam National University, Ho Chi Minh City, Linh Trung Ward, Thu Duc District, Ho Chi Minh City, 700000, Vietnam ' Faculty of Applied Science, Ho Chi Minh City University of Technology (HCMUT), Ho Chi Minh City, 268 Ly Thuong Kiet Street, District 10, Ho Chi Minh City, 700000, Vietnam; Vietnam National University, Ho Chi Minh City, Linh Trung Ward, Thu Duc District, Ho Chi Minh City, 700000, Vietnam ' Institute for Nanotechnology, Vietnam National University, Ho Chi Minh City, 700000, Vietnam

Abstract: The hydrogenation of the two-dimensional germanene (Ge) system is studied based on density functional theory. Hydrogen atoms adsorbed onto the two-dimensional Ge surface were recorded to exist at the high warp peak (T₁), and the low warp peak (T₂) positions. Model optimisation is obtained at point k with (5×5×1) MP. When releasing all hydrogen onto the T₁ and T₂ peak positions, the adsorption energies of all systems are calculated. The adsorption site T₂ is shown to be the site with the least stable binding ability and the easiest to escape from the 2D Ge surface.

Keywords: 2D germanene; hydrogenation; adsorption energy; density functional theory.

DOI: 10.1504/IJNT.2024.146451

International Journal of Nanotechnology, 2024 Vol.21 No.7/8/9/10/11/12, pp.460 - 469

Published online: 30 May 2025 *

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