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First-principles Study of Optical Properties of Single-wall Silicon Nanotubes

机译:单壁硅纳米管的光学性质研究的第一原理研究

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The optical properties of two kinds of single-wall silicon nanotubes (sw-SiNTs) [(n,0) and (n,n)] with small diameters are investigated by using the first-principles method.For these two kinds of nanotubes,the absorptive part ε"of dielectric functions exhibits a broad band from 4 to 8eV in the region of 4-1 leV,which is attributed to the transition of the π band to the π* and σ bands.Particularly,another small peak (inter-π band transition) at 1.2-2.3 eV in the low-energy region is also identified.In addition,the loss function of these nanotubes are calculated and discussed.
机译:通过使用第一原理方法研究两种单壁硅纳米管(SW-SINTS)[(n,0)和(n,n)]的光学性质,用于通过第一原理方法来研究。这两种纳米管,介电函数的吸收部分ε“在4-1L的区域中呈现为宽带,其归因于π频带的转变为π*和ΣBAND的转变.7,另一个小峰(尤其还识别出在低能量区域中的1.2-2.3eV时的-π带转换。此外,计算并讨论这些纳米管的损耗功能。

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