High Carrier Mobility and Pronounced Light Absorption in Methyl-Terminated Germanene: Insights from First-Principles Computations
High Carrier Mobility and Pronounced Light Absorption in Methyl-Terminated Germanene: Insights from First-Principles Computations
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甲基封端的锗烯中的高载流子迁移率和明显的光吸收：第一性原理计算的见解
DOI：
10.1021/acs.jpclett.5b01848
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发表时间：
2015-11-05
影响因子：
5.7
通讯作者：
Zhou, Zhen
中科院分区：
文献类型：
--
作者：
Jing, Yu;Zhang, Xu;Zhou, Zhen
基于密度泛函理论（DFT）框架下的Herd Scuseria Emzerhof杂化泛函（HSE 06），我们计算研究了二维甲基封端锗烯（GeCH 3）的本征电子和光学性质. GeCH3单层具有一个合适的直接带隙为1.76 eV，它可以有效地调整通过施加弹性应变，并随着拉伸应变的增加而减少，而它增加与小的压缩应变。此外，各向异性的载流子迁移率被公开在扶手椅（x）和锯齿形（y）方向的GeCH 3单层。此外，GeCH3单分子层在太阳光谱的可见光和紫外光范围内显示出显著的光吸收，并且对于光捕获是有吸引力的。这些结果有助于我们更好地理解GeCH3的本征性质，并为其在电子学和光电子学中的实验应用提供可靠的指导。
On the basis of Herd Scuseria Emzerhof hybrid functional (HSE06) within the framework of density functional theory (DFT), we have computationally explored the intrinsic electronic and optical properties of 2D methyl-terminated germanene (GeCH3). GeCH3 monolayer possesses an opportune direct band gap of 1.76 eV, which can be effectively tuned by applying elastic strain and decreases with increasing the tensile strain, while it increases with small compressive strain. Also, anisotropic carrier mobility was disclosed in the armchair (x) and zigzag (y) directions of GeCH3 monolayer. Moreover, GeCH3 monolayer shows significant light absorption in the visible and ultraviolet range of solar spectrum and is attractive for light harvesting. The results can help us better understand the intrinsic properties of GeCH3 and provide reliable guidance for its experimental applications to electronics and optoelectronics.