Effect of chemical modification on electronic transport properties of carbyne

被引:3
|
作者
Berdiyorov, G. R. [1 ]
Khalilov, U. [2 ,3 ]
Hamoudi, H. [1 ]
Neyts, Erik C. [2 ]
机构
[1] Hamad Bin Khalifa Univ, Qatar Environm & Energy Res Inst, Doha, Qatar
[2] Univ Antwerp, NANOlab Ctr Excellence, Dept Chem, PLASMANT Res Grp, Univ Pl 1, B-2610 Antwerp, Belgium
[3] Acad Sci Uzbek, Inst Ion Plasma & Laser Technol, 33 Durmon Yuli St, Tashkent 100125, Uzbekistan
关键词
Carbyne; Electronic transport; Density functional theory; Chemical functionalization;
D O I
10.1007/s10825-020-01639-7
中图分类号
TM [电工技术]; TN [电子技术、通信技术];
学科分类号
0808 ; 0809 ;
摘要
Using density functional theory in combination with the Green's functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope-carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties.
引用
收藏
页码:848 / 854
页数:7
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