论文标题
碳硅烯和种植烯：两种具有出色结构，电子和光学特性的2D材料
Carbosilicene and germasilicene: Two 2D materials with excellent structural, electronic and optical properties
论文作者
论文摘要
使用第一个原理计算，我们研究了CSI7（碳硅烯）和GESI7（Germasilicene）单层的二维硅性结构的结构，光学和电子特性。我们表明，CSI7和GESI7单层都有不同的屈曲，这有望控制一种硅胶样结构的屈曲的新方法。碳杂质减少了硅屈曲，而锗杂质会增加它。 CSI7具有具有0.25 eV间接带隙的半导体特性，但GESI7是半学的。同样，在单轴拉伸应变下，CSI7的半导体特性转换为金属特性，这表明CSI7可用于应变器设备（例如应变传感器和应变开关）。在应变下，GESI7没有重要的反应。 GESI7相对于CSI7，硅和石墨烯具有较高的介电常数，并且可以用作高性能电容器的2D材料。凝聚力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特性，并表明CSI7和GESI7可以显着增加硅烯的光吸收。获得的结果可以铺平一条新的途径，用于调整硅烯类结构的电子和光学特性，以用于纳米电子设备中的不同应用。
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.
