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Electronic and Thermal Properties of Silicene Nanoribbons: Third Nearest Neighbor Tight Binding Approximation
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2020-10-09 , DOI: 10.1016/j.cplett.2020.138061
Raad Chegel , Mohammad Hasani

In this paper, using DFT calculation and the third nearest neighbor tight-binding model, the electronic properties of the buckled (N,0) armchair silicene nanoribbons (N-ASiNRs) with β-type [N=9,12,15,...] and γ-types [N=10,13,16,...] investigated. Also, using the Green’s function method, the nanoribbon width and temperature dependence of the heat capacity [Cv(T)], electrical conductivity [σ(T)], electronic thermal conductivity, and Lorenz factor have been calculated for ASiNRs with β- and γ-types. The required tight binding parameters are obtained based on DFT calculations. Both β- and γ- ASiNRs are direct gap semiconductors and their band gap decreases with increasing the nanoribbon width. Our tight binding calculations show that the band gap of the β type is smaller than that of the γ type, which is in agreement with the DFT results. For both selected nanoribbon types, the thermal properties increases with temperature due to the band gap modifications and getting the thermal energy by charge carriers. We found that the thermal properties of β configuration are larger than that γ configuration and their differences increases with increasing the temperature.



中文翻译:

硅纳米带的电子和热学性质:第三近邻紧密结合近似

本文利用DFT计算和第三近邻紧密结合模型,研究了β型[N = 9,12,15,]的带扣(N,0)扶手椅型硅纳米带(N-ASiNRs)的电子性能。 ..]和γ型[N = 10,13,16,...]。同样,使用格林函数法,纳米带的宽度和热容量[C v(T)],电导率[σŤ],电子热导率和洛伦兹因子已针对具有β型和γ型的ASiNRs计算。根据DFT计算获得所需的紧密结合参数。β-和γ-ASiNRs都是直接间隙半导体,其带隙随纳米带宽度的增加而减小。我们的紧密结合计算表明,β型的带隙小于γ型的带隙,这与DFT结果一致。对于两种选择的纳米带类型,由于带隙的改变和通过载流子获得热能,热性能随温度而增加。我们发现,β构型的热性能大于γ构型,并且它们的差异随着温度的升高而增加。

更新日期:2020-10-11
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