论文标题
双层石墨烯的属性使用第一原理计算
Properties of bilayer graphene-like Si$_{2}$C$_{14}$ semiconductor using first-principle calculations
论文作者
论文摘要
从理论上讲，我们研究了具有不同化学计量的SI-BLG结构的硅掺杂双层石墨烯。 C-Si原子的悬空键以Si原子的低浓度比，诱导SP $^3 $ - 屈服模式的结构中。具有悬空键的SI-BLG在单轴负荷的低应变下启用强机械响应，并且在低应变比下可见断裂应变。 SP $^3 $ - 杂交形成了一个小带隙，可诱导系统的中间热和光学响应。相比之下，与Si浓度低的浓度比相比，在较高的Si浓度比下，年轻的模量和断裂菌株增加了。这是由于存在较高数量的C-SI键，这些键在单轴载荷下具有较高的耐受性。此外，根据SI配置，发现了相对较大的带隙或价和传导带之间的重叠。在存在glaped Si-Blg的情况下，热反应和光学响应很高。因此，我们获得了高的Seebeck系数和具有低电子导热率的优点，这对于热电纳米电视很有用，并在可见范围内的红移获得了光学响应的增强。
We theoretically investigate silicon doped bilayer graphene, Si-BLG, with different stoichiometry of Si-BLG structures. The dangling bonds of C-Si atoms are found at low concentration ratio of Si atoms inducing sp$^3$-hybridization of buckled pattern in the structure. The Si-BLG with dangling bonds revel strong mechanical response at low strain of a uniaxial load, and the fracture strain is seen at low strain ratio. The sp$^3$-hybridization forms a small bandgap which induces an intermediate thermal and optical response of the system. In contrast, at higher Si concentration ratio, the Young modulus and fracture strain are increased comparing to the low Si concentration ratio. This is due to presence of high number of C-Si bonds which have a high tolerant under uniaxial load. In addition, a relatively larger bandgap or an overlap between valence and conduction bands are found depending on the Si configurations. In the presence of gaped Si-BLG, the thermal and optical response are high. We thus obtain a high Seebeck coefficient and a figure of merit with low electronic thermal conductivity which are useful for thermoelectric nanodevices, and an enhancement of optical response is acquired with a redshift in the visible range.
