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Structure and electronic properties of C2N/graphene predicted by first-principles calculations

机译：通过第一原理计算预测C2N /石墨烯的结构和电子性质

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摘要

The zero band gap of pristine graphene hinders its application in high-performance field effect transistors (FETs) at room temperature. The symmetry breaking of the sub-lattice, originated from the influence of substrates such as silicon carbide, hexagonal boron nitride as well as graphitic carbon nitride (C3N4), can produce a band gap in graphene. Herein, another novel kind of substrate, C2N, is employed to break the symmetry of the graphene sub-lattice, resulting in a band gap of about 0.40 eV in graphene. In combination with C2N through the weak van der Waals (vdW) interaction, graphene keeps its structural integrity and charge mobility. A band opening as large as 0.72 eV could be achieved through reducing the layer spacing to 3.2 angstrom. This is because the amount of electron transfer from graphene to C2N and the interaction between C2N and graphene increase with the decreasing interlayer spacing. Moreover, though the band gap of C2N is slightly altered, its electronic properties especially the direct band gap in visible region and the band dispersions are almost preserved. Thus, our theoretical results predict the promising multifunctional applications of C2N/graphene (C2N/G) heterostructures, including high-performance FETs and metal-free photocatalytic materials for water splitting.
机译：原始石墨烯的零带隙阻碍了在室温下在高性能场效应晶体管（FET）中的应用。亚晶格的对称性破碎源自碳化硅，六边形氮化硼以及石墨碳氮化物（C3N4）的影响，可以在石墨烯中产生带隙。这里，采用另一种新颖的底物C2N，用于破坏石墨烯晶格的对称性，导致石墨烯中约0.40eV的带隙。结合C2N通过弱范德瓦尔斯（VDW）相互作用，石墨烯保持其结构完整性和电荷移动性。通过将层间距减少到3.2埃，可以实现大约0.72eV的带开口。这是因为从石墨烯转移到C2N的电子量和C2N和石墨烯之间的相互作用随着层间间隔的降低而增加。此外，尽管C2N的带隙略微改变，但其电子性质尤其是可见区域中的直接带隙和带分散体几乎保持。因此，我们的理论结果预测了C2N /石墨烯（C2N / G）异质结构的有希望的多功能应用，包括用于水分裂的高性能FET和无金属光催化材料。

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  • 来源
    《RSC Advances》 |2016年第34期|共5页
  • 作者

    Wang Dandan; Han DongXue; Liu Lei; Niu Li;

  • 作者单位

    Chinese Acad Sci Changchun Inst Appl Chem Engn Lab Modern Analyt Tech State Key Lab Electroanalyt Chem Changchun 130022 Jilin Peoples R China;

    Chinese Acad Sci Changchun Inst Appl Chem Engn Lab Modern Analyt Tech State Key Lab Electroanalyt Chem Changchun 130022 Jilin Peoples R China;

    Chinese Acad Sci State Key Lab Luminescence &

    Applicat CIOMP 3888 Dongnanhu Rd Changchun 130033 Jilin Peoples R China;

    Chinese Acad Sci Changchun Inst Appl Chem Engn Lab Modern Analyt Tech State Key Lab Electroanalyt Chem Changchun 130022 Jilin Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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