碳硅烯和锗硅烯：两种具有优异结构、电子和光学性能的2D材料
Carbosilicene and germasilicene: Two 2D materials with excellent structural, electronic and optical properties
摘要：
利用第一性原理计算，我们研究了CSi 7（碳硅烯）和GeSi 7（锗硅烯）单分子膜的二维类硅烯结构的结构、光学和电子性质。我们发现，CSi7和GeSi7单分子膜具有不同的屈曲，这预示着一种新的方式来控制硅类结构的屈曲。CSi 7具有半导体性质，间接带隙为0.25eV，而GeSi 7是半金属。此外，在单轴拉伸应变下，CSi 7的半导体性质转变为金属性质，这表明CSi 7可以用于应变传感器和应变开关等应变电子器件。GeSi 7在应变下没有重要的响应。GeSi 7相对于CSi 7、硅烯和石墨烯具有更高的介电常数，并且它可以用作高性能电容器中的2D材料。结合能和形成能的计算表明，CSi7比GeSi7更稳定。此外，我们研究了这些新材料的光学性质，我们发现CSi 7和GeSi 7可以显着增加硅烯的光吸收。所得结果为调控类硅烯结构的电学和光学性质以满足纳米电子器件的不同应用提供了一条新的途径。
英文摘要：
Using first principle calculations, we study the structural, optical and electronic properties of two-dimensional silicene-like structures of CSi7 (carbosilicene) and GeSi7 (germasilicene) monolayers. We show that both CSi7 and GeSi7 monolayers have different buckling that promises a new way to control the buckling in silicene-like structures. Carbon impurity decreases the silicene buckling, whereas germanium impurity increases it. The CSi7 has semiconducting properties with 0.25 eV indirect band gap, but GeSi7 is a semimetal. Also, under uniaxial tensile strain, the semiconducting properties of CSi7 convert to metallic properties which shows that CSi7 can be used in straintronic devices such as strain sensor and strain switch. There is no important response for GeSi7 under strain. The GeSi7 has higher dielectric constant relative to CSi7, silicene and graphene and it can be used as a 2D-material in high performance capacitors. Calculation of cohesive and formation energies show that CSi7 is more stable than GeSi7. Furthermore, we investigate the optical properties of these new materials and we show that CSi7 and GeSi7 can significantly increase the light absorption of silicene. The obtained results can pave a new route for tuning the electronic and optical properties of silicene like structures for different applications in nanoelectronic devices.
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