钝化
之字形的
材料科学
石墨烯纳米带
兴奋剂
密度泛函理论
石墨烯
硅
掺杂剂
凝聚态物理
费米能级
光电子学
纳米技术
计算化学
图层(电子)
电子
几何学
化学
物理
量子力学
数学
作者
Nguyễn Thành Tiên,Vo Trung Phuc,Rajeev Ahuja
出处
期刊:AIP Advances
[American Institute of Physics]
日期:2018-08-01
卷期号:8 (8)
被引量:13
摘要
Density-functional theory in combination with the non-equilibrium Green’s function formalism is used to study the effect of silicon doping and phosphorus passivation on the electronic transport properties of zigzag graphene nanoribbons (ZGNRs). We study the edge structures passivated by H atoms and by P atoms. In this work, Si atoms are used to substitute C atoms located at the edge of the samples. We consider ZGNRs terminated by H and P atoms with four zigzag carbon chains (4-ZGNRs) in case of six various configurations. Our calculated results determine that the Si doping improves significantly the current of samples by the number of dopants. Moreover, there is dramatical difference in the transmission spectrum of P-passivated ZGNRs and H-passivated ZGNRs i.e. P passivation not only destroys an enhanced transmission at the Fermi level, which is typical for graphene nanoribbons, but also increases considerably the intensity of transmission spectrum with ballistic transport properties. Furthermore, the numerical results illustrate that pristine H-terminated samples have a broadening band gap in transmission spectra when the bias voltage increases. The relationship between the outcomes indicates that such silicon doping and phosphorus passivation are effective and providing a promising way to modulate the properties of ZGNRs for nanoelectronic device applications.
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