First principles calculation of electronic, phonon and thermal properties of hydrogenated germanene

[摘要] Germanene is a basic building block of two-dimensional materials of germanium and it exhibits many unique electronic properties. It is necessary for germanene to tuning its electronic band structure for future applications. Theelectronic and vibrational properties of germanene, germanane, single-sided semi-hydrogenated germanene and single-sided full-hydrogenated germanene (FHgermanene) were analysed by density function theory. It was found that hydrogenation effectively leads to germanene transition from metallic to semiconductors. Meanwhile, phonon dispersion showed that germanane and FHgermanene are stable. For the same Ge/H ratio in the structure, the thermal properties of germanane and FHgermanene are consistent. The hydrogenation process provides a novel method to tune the properties of germanene withunprecedented potentials for future nanoelectronics.

[学科分类] 材料工程

[关键词] First principle;germanene;thermal properties;phonon dispersion.