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Graphene is a two-dimensional thin-film new material composed of carbon atoms. Due to its high thermal conductivity, extremely low resistivity, and extremely fast electron migration, it is expected to be used to develop next-generation electronic components or transistors for the production of transparent touch screens, light panels, and the like.
However, due to its semi-metallic properties (energy gap of 0 eV), it is not suitable for thermoelectric materials and solar cell materials. For this reason, people hope to increase the energy gap of graphene through structure regulation and doping means, thereby expanding their applications in optoelectronic devices. Although carbon-based and silicon-based two-dimensional nanomaterials are currently hot topics, materials with moderate energy gaps (1–2 eV) and energy gaps independent of chirality or size have not yet been reported.
The National Key Laboratory of Structural Chemistry of the Fujian Institute of Materials Structure, Chinese Academy of Sciences, Wu Liming, Research Fellow, under the support of key and general projects of the National Natural Science Foundation of China, successfully combined the optimization algorithm of global particle swarm optimization with the first-principle method. A 2D planar SiC2 silicon carbon graphene (g-SiC2) material with an energy gap of 1.09 eV was predicted.
The material consists of sp2-hybridized C atoms and Si atoms with a binding energy of 0.41eV/atom, which is the global lowest point on the potential energy surface, compared to the known isomer pt-SiC2 (4 coordination sp3 impurity The formed Si atoms are more stable from energy, so they are more likely to exist alone. In addition, the theory predicts that the melting point is between 3000 and 3500K, and the energy gap (~1.09eV) of the derivative nanotubes does not change with the chirality, size, etc., indicating that the material has a good application potential. The relevant research results are published in the International Journal. On the Nano letters, this work provides an important theoretical reference for structural modification design and band regulation of two-dimensional carbon-based nanomaterials.
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