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

Abstract

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. The electronic 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 with unprecedented potentials for future nanoelectronics.

Electronic structures and molecular doping of germanane regulated by hydrogen vacancy clusters

“…对于锗烷而言，单侧和双侧的 氢空位团簇均可使 锗烷获得磁性 [11,12] . 因此，在 Device Studio 软件平台上 [33] ，我们首先以 5×5×1 的锗烷(50 个 不同于锗烯中介于 sp 2 和 sp 3 杂化之间的 Ge 原子，锗烷中每个 Ge 原子均与 相邻的三个 Ge 原子和一个 H 原子通过𝜎键相连从而形成较为稳定的 sp 3 杂化 [34,35] . 其对应的 Ge-H 键和 Ge-Ge 键长度分别为 1.561 Å 和 2.467 Å，平均褶皱高 度为 Δ=0.725Å，这都和以往的 DFT 计算结果相一致 [8,12,17,35] .…”

Low thermal conductivity in single crystalline epitaxial germanane films

“…Moreover, we consider a large atomic mass difference between Ge and H as another additional reason for low κ, which leads to largely different frequencies of phonon modes originating in Ge-Ge (0-300 cm −1 ) and Ge-H (400-2000 cm −1 ). 40,41) Therefore, phonon transport between Ge-Ge and Ge-H bonds is suppressed, as shown in Fig. 3(c).…”