Exploring the formation and electronic structure properties of the g-C3N4 nanoribbon with density functional theory
The optical properties and condensation degree (structure) of polymeric g-C3N4 depend strongly on the process temperature. For polymeric g-C3N4, its structure and condensation degree depend on the structure of molecular strand(s). Here, the formation and electronic structure properties of the g-C3N4...
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Published in | Journal of physics. Condensed matter Vol. 30; no. 15; p. 155303 |
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Main Authors | , , , , , , |
Format | Journal Article |
Language | English |
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IOP Publishing
18.04.2018
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Abstract | The optical properties and condensation degree (structure) of polymeric g-C3N4 depend strongly on the process temperature. For polymeric g-C3N4, its structure and condensation degree depend on the structure of molecular strand(s). Here, the formation and electronic structure properties of the g-C3N4 nanoribbon are investigated by studying the polymerization and crystallinity of molecular strand(s) employing first-principle density functional theory. The calculations show that the width of the molecular strand has a significant effect on the electronic structure of polymerized and crystallized g-C3N4 nanoribbons, a conclusion which would be indirect evidence that the electronic structure depends on the structure of g-C3N4. The edge shape also has a distinct effect on the electronic structure of the crystallized g-C3N4 nanoribbon. Furthermore, the conductive band minimum and valence band maximum of the polymeric g-C3N4 nanoribbon show a strong localization, which is in good agreement with the quasi-monomer characters. In addition, molecular strands prefer to grow along the planar direction on graphene. These results provide new insight on the properties of the g-C3N4 nanoribbon and the relationship between the structure and properties of g-C3N4. |
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AbstractList | The optical properties and condensation degree (structure) of polymeric g-C3N4 depend strongly on the process temperature. For polymeric g-C3N4, its structure and condensation degree depend on the structure of molecular strand(s). Here, the formation and electronic structure properties of the g-C3N4 nanoribbon are investigated by studying the polymerization and crystallinity of molecular strand(s) employing first-principle density functional theory. The calculations show that the width of the molecular strand has a significant effect on the electronic structure of polymerized and crystallized g-C3N4 nanoribbons, a conclusion which would be indirect evidence that the electronic structure depends on the structure of g-C3N4. The edge shape also has a distinct effect on the electronic structure of the crystallized g-C3N4 nanoribbon. Furthermore, the conductive band minimum and valence band maximum of the polymeric g-C3N4 nanoribbon show a strong localization, which is in good agreement with the quasi-monomer characters. In addition, molecular strands prefer to grow along the planar direction on graphene. These results provide new insight on the properties of the g-C3N4 nanoribbon and the relationship between the structure and properties of g-C3N4. |
Author | Zhong, Qing-Hua Wang, Zhenling Lau, Woon Ming Li, Li-Li Wu, Hong-Zhang Liu, Jin Bandaru, Sateesh |
Author_xml | – sequence: 1 givenname: Hong-Zhang orcidid: 0000-0001-7073-5182 surname: Wu fullname: Wu, Hong-Zhang email: hongzhang_wu@zknu.edu.cn organization: Zhoukou Normal University Henan Key Laboratory of Rare Earth Functional Materials, International Joint Research Laboratory for Biomedical Nanomaterials of Henan, The Key Laboratory of Rare Earth Functional Materials and Applications, Zhoukou 466001, People's Republic of China – sequence: 2 givenname: Qing-Hua surname: Zhong fullname: Zhong, Qing-Hua organization: Shanghai Normal University College of Life and Environmental Sciences, Shanghai 200234, People's Republic of China – sequence: 3 givenname: Sateesh surname: Bandaru fullname: Bandaru, Sateesh organization: Beijing Computational Science Research Center , Beijing 100084, People's Republic of China – sequence: 4 givenname: Jin surname: Liu fullname: Liu, Jin organization: Zhoukou Normal University Henan Key Laboratory of Rare Earth Functional Materials, International Joint Research Laboratory for Biomedical Nanomaterials of Henan, The Key Laboratory of Rare Earth Functional Materials and Applications, Zhoukou 466001, People's Republic of China – sequence: 5 givenname: Woon Ming surname: Lau fullname: Lau, Woon Ming email: leolau@ustb.edu.cn organization: University of Science and Technology Beijing Center for Green Innovation, School of Mathematics and Physics, Beijing 100083, People's Republic of China – sequence: 6 givenname: Li-Li surname: Li fullname: Li, Li-Li organization: Zhoukou Normal University Henan Key Laboratory of Rare Earth Functional Materials, International Joint Research Laboratory for Biomedical Nanomaterials of Henan, The Key Laboratory of Rare Earth Functional Materials and Applications, Zhoukou 466001, People's Republic of China – sequence: 7 givenname: Zhenling surname: Wang fullname: Wang, Zhenling email: zlwang2007@hotmail.com organization: Zhoukou Normal University Henan Key Laboratory of Rare Earth Functional Materials, International Joint Research Laboratory for Biomedical Nanomaterials of Henan, The Key Laboratory of Rare Earth Functional Materials and Applications, Zhoukou 466001, People's Republic of China |
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Title | Exploring the formation and electronic structure properties of the g-C3N4 nanoribbon with density functional theory |
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