First-Principles Simulation of Structural and Magnetic Properties of H-Terminated Silicene and Germanene
Year: 2025
Type: article
Abstract: Density-functional-theory calculations have been performed to investigate the magnetism induced in silicene and germanene by hydrogen terminations. We varied the H-terminated structures from monomers to pentamers. Silicene and germanene exhibit magnetic properties after H termination, as indicated by the appearance of magnetic moments. The greater the magnetic moment, the more H atoms are added in the same direction. Conversely, H atoms added in the opposite direction reduce the magnetic moment. We calculated the adsorption energy for each variation of H-terminated silicene and germanene. The results show that both have negative adsorption energies. H-terminated silicene has a more negative adsorption energy than H-terminated germanene. For example, pentamer silicene has an adsorption energy of -10.37 eV, while pentamer germanene has an adsorption energy of -7.39 eV. This indicates that H is more easily adsorbed on silicene. Thus, H-terminated silicene and germanene are suitable for magnetic material device applications.
Source: Key engineering materials
DOI: 10.4028/p-wudi32
Institution: Universitas Gadjah Mada
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W4411209798