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Band Gap Opening of Graphene by Forming Heterojunctions with the 2D Carbonitrides Nitrogenated Holey Graphene, g-C3N4, and g-CN: Electric Field Effect
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-05-12 00:00:00 , DOI: 10.1021/acs.jpcc.6b03308 Xiong Cao 1 , Jun-jie Shi 1 , Min Zhang 2 , Xin-he Jiang 1 , Hong-xia Zhong 1 , Pu Huang 1 , Yi-min Ding 1 , Meng Wu 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-05-12 00:00:00 , DOI: 10.1021/acs.jpcc.6b03308 Xiong Cao 1 , Jun-jie Shi 1 , Min Zhang 2 , Xin-he Jiang 1 , Hong-xia Zhong 1 , Pu Huang 1 , Yi-min Ding 1 , Meng Wu 1
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To solve a challenging issue, i.e., the gap opening of graphene, we designed several heterojunctions of graphene and other two-dimensional carbonitride materials with natural holes in their monolayers, namely, nitrogenated holey graphene (NHG), g-C3N4, and g-CN, to destroy graphene’s sublattice symmetry and we investigated their electronic structures by first-principles calculations, in which the external electric field effect was also considered. We found that the heterojunctions, except for that with g-CN, have a direct band gap and that their important band edge states are dominated mainly by their graphene layer. The electric field can open band gaps and reduce the effective mass of electron and hole. The graphene/NHG has a large band gap (186.6 meV) and electron effective mass, which can be reduced from 1.31 to 0.014 m0 by applying an electric field of 0.4 V/Å. The NHG/graphene/NHG has the largest band gap of 250.7 meV among all of the graphene-based heterojunctions. The band gap of g-C3N4/graphene/g-C3N4 can be enlarged from 76.8 to 85.5 meV by applying a perpendicular electric field (0.6 V/Å). Interestingly, the external electric field can also convert the indirect band gap of graphene/g-CN into a direct one of 83.3 meV. Our results are useful for fast graphene-based nano-optoelectronic devices.
中文翻译：
通过与2D碳氮化物氮化的有孔石墨烯，gC 3 N 4和g-CN形成异质结形成石墨烯的带隙开放：电场效应
为了解决具有挑战性的问题，即石墨烯的间隙开口，我们设计了几种石墨烯和其他二维碳氮化物材料的异质结，这些材料在其单层中具有自然孔，即氮化的有孔石墨烯（NHG），gC 3 N 4，和g-CN，以破坏石墨烯的亚晶格对称性，我们通过第一性原理计算研究了它们的电子结构，其中还考虑了外部电场效应。我们发现，异质结（除带有g-CN的异质结外）具有直接的带隙，其重要的能带边缘状态主要由其石墨烯层控制。电场可以打开带隙并降低电子和空穴的有效质量。石墨烯/ NHG具有较大的带隙（186.6 meV）和电子有效质量，可通过施加0.4 V /Å的电场将其从1.31降低至0.014 m 0。在所有基于石墨烯的异质结中，NHG /石墨烯/ NHG的最大带隙为250.7 meV。gC 3 N 4的带隙通过施加垂直电场（0.6 V /Å），可以将/ graphene / gC 3 N 4从76.8 meV扩大到85.5 meV。有趣的是，外部电场还可以将石墨烯/ g-CN的间接带隙转换为83.3 meV的直接带隙。我们的结果对于基于石墨烯的快速纳米光电器件很有用。
更新日期：2016-05-12
中文翻译：
通过与2D碳氮化物氮化的有孔石墨烯，gC 3 N 4和g-CN形成异质结形成石墨烯的带隙开放：电场效应
为了解决具有挑战性的问题，即石墨烯的间隙开口，我们设计了几种石墨烯和其他二维碳氮化物材料的异质结，这些材料在其单层中具有自然孔，即氮化的有孔石墨烯（NHG），gC 3 N 4，和g-CN，以破坏石墨烯的亚晶格对称性，我们通过第一性原理计算研究了它们的电子结构，其中还考虑了外部电场效应。我们发现，异质结（除带有g-CN的异质结外）具有直接的带隙，其重要的能带边缘状态主要由其石墨烯层控制。电场可以打开带隙并降低电子和空穴的有效质量。石墨烯/ NHG具有较大的带隙（186.6 meV）和电子有效质量，可通过施加0.4 V /Å的电场将其从1.31降低至0.014 m 0。在所有基于石墨烯的异质结中，NHG /石墨烯/ NHG的最大带隙为250.7 meV。gC 3 N 4的带隙通过施加垂直电场（0.6 V /Å），可以将/ graphene / gC 3 N 4从76.8 meV扩大到85.5 meV。有趣的是，外部电场还可以将石墨烯/ g-CN的间接带隙转换为83.3 meV的直接带隙。我们的结果对于基于石墨烯的快速纳米光电器件很有用。
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