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. Furthermore, an enhancement of optical response is obtained with a redshift in the visible range for the Si-BLG structures.

我们从理论上研究了具有不同化学计量比的 Si-BLG 结构的硅掺杂双层石墨烯 Si-BLG。C-Si 原子的悬空键是在低浓度比的 Si 原子下发现的，导致 sp${}^3$- 结构中屈曲模式的混合。具有悬空键的 Si-BLG 在单轴载荷的低应变下表现出强烈的机械响应，并且在低应变比下观察到断裂应变。斯普${}^3$-杂化形成一个小的带隙，它引起系统的中间热和光响应。相反，在较高的硅浓度比下，与低硅浓度比相比，杨氏模量和断裂应变增加。这是由于存在大量 C-Si 键，它们在单轴负载下具有高耐受性。此外，根据 Si 配置，发现了相对较大的带隙或价带和导带之间的重叠。在存在间隙 Si-BLG 的情况下，热响应和光学响应都很高。因此，我们获得了高塞贝克系数和具有低电子热导率的品质因数，这对于热电纳米器件是有用的。此外，通过 Si-BLG 结构在可见光范围内的红移获得了光学响应的​​增强。