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采用基于密度泛函理论的第一性原理计算,研究了P掺杂对单壁扶手型硅纳米管电子结构和光学性质的影响.结果表明:经过P掺杂,单壁扶手型硅纳米管的能带结构从间接带隙变为直接带隙,其价带顶主要由Si-3p态电子构成,导带底主要由Si-3p态电子和Si-3s态电子共同决定;同时通过P掺杂,使单壁扶手型硅纳米管的禁带宽度变窄,导电性增强,吸收光谱产生红移.研究结果为硅纳米管在光电器件方面的应用提供了理论基础.
The first-principle calculation based on density functional theory (DFT) is used to study the influence of P doping on the electronic structure and optical properties of single-walled handrail type silicon nanotubes. The results show that the single- The band structure changes from indirect bandgap to direct bandgap. The valence band top is mainly composed of Si-3p state electrons. The bottom of the conduction band is mainly determined by Si-3p state electrons and Si-3s state electrons. At the same time, , The single-walled handrail-type silicon nanotube narrows the forbidden band width and enhances the conductivity and red shifts the absorption spectrum. The research results provide a theoretical basis for the application of silicon nanotubes in optoelectronic devices.