Electronic property modulation of zigzag single-walled silicon nanotubes by carbon doping concentration

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-01-27 DOI:10.1016/j.ssc.2025.115852

Meiling Li, Shuang Wang, Ziyue Qian, Linhan He, Ya Liu, Lijun Wu, Naikun Sun

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Abstract

The unique properties of silicon nanotubes endow them with broad application prospects in many fields, including biosensors, solar cells and optoelectronic devices. In this paper, the effects of the carbon doping concentration on the geometrical and electronic properties of two sizes of zigzag single-walled silicon nanotubes (ZSiNTs), denoted as ZSiNT (5,0) and ZSiNT (6,0), were investigated by the self-consistent charge density functional tight-binding (SCC-DFTB) method. The increment of the carbon doping concentration can generally improve the structural stability of all the nanotubes, which arises from the increase in the proportion of the short Si-Si bond and the binding energy. Certain patterns of carbon doping have been found to regulate the band gap with a significantly larger band gap opening range for ZSiNT (5,0) compared to ZSiNT (6,0). Energy band structures indicate that carbon-doped ZSiNTs exhibit three conductive types: direct band gap semiconductor, indirect band gap semiconductor, and semi-metals. In addition, the concentration of carbon doping significantly affects the amount of charge transfer, and the charge moves to the position of carbon atom doping.

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.