A Kinetic Pathway toward High-Density Ordered N Doping of Epitaxial Graphene on Cu(111) Using C5NCl5 Precursors,Journal of the American Chemical Society

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A Kinetic Pathway toward High-Density Ordered N Doping of Epitaxial Graphene on Cu(111) Using C5NCl5 Precursors
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2017-05-12 00:00:00 , DOI: 10.1021/jacs.6b12506
Ping Cui ₁ , Jin-Ho Choi _{1,

2} , Changgan Zeng _{1,

3} , Zhenyu Li ₁ , Jinlong Yang ₁ , Zhenyu Zhang ₁

Affiliation

Pristine graphene possesses high electrical mobility, but its low charge carrier density severely limits its technological significance. Past efforts to increase graphene’s carrier density via chemical doping have shown limited successes, accompanied by substantial reductions in the mobility caused by disordered dopants. Here, based on first-principles calculations, we propose to grow graphene on Cu(111) via self-assembly of C₅NCl₅ molecular precursors to achieve high-density (1/6) and highly ordered nitrogen doping. Such a process relies on the elegant concerted roles played by the London dispersion, chemical, and screened Coulomb repulsive forces in enhancing molecular adsorption, facilitating easy dechlorination, and dictating the overall orientation of the C₅N radicals, respectively. Further growth from the orientationally correlated graphene islands is accompanied by significantly minimized density of grain boundaries as the grains coalesce to form larger N-doped graphene sheets, which are further shown to possess superb electronic properties for future device applications. Initial kinetic processes involved in N-doped graphene growth using C₅NH₅ precursors are also investigated and contrasted with that of C₅NCl₅.

中文翻译：

C ₅ NCl ₅前驱体向Cu（111）上外延石墨烯高密度有序N掺杂的动力学路径

原始石墨烯具有较高的电迁移率，但其低的载流子密度严重限制了其技术意义。过去通过化学掺杂来增加石墨烯载流子密度的努力显示出有限的成功，同时伴随着由无序掺杂剂引起的迁移率的显着降低。在这里，基于第一性原理计算，我们建议通过C ₅ NCl ₅分子前体的自组装在Cu（111）上生长石墨烯，以实现高密度（1/6）和高度有序的氮掺杂。此过程依赖于伦敦分散液，化学物质和经过筛选的库仑排斥力在提高分子吸附，促进易脱氯和决定C ₅整体取向方面所起的优雅协调作用。分别有N个自由基。随着晶粒聚结形成更大的N掺杂石墨烯片，取向相关的石墨烯岛的进一步生长伴随着晶界密度的显着最小化，这进一步证明了其具有出色的电子性能，可用于未来的器件应用。还研究了使用C ₅ NH ₅前体参与N掺杂石墨烯生长的初始动力学过程，并将其与C ₅ NCl ₅进行了对比。

更新日期：2017-05-23

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