Exploring the formation and electronic structure properties of the g-C3N4 nanoribbon with density functional theory

• Published in: Journal of physics. Condensed matter Vol. 30; no. 15; p. 155303
• Main Authors: Wu, Hong-Zhang, Zhong, Qing-Hua, Bandaru, Sateesh, Liu, Jin, Lau, Woon Ming, Li, Li-Li, Wang, Zhenling
• Format: Journal Article
• Language: English
• Published: IOP Publishing 18.04.2018
• Subjects: density functional theory; electronic structure; g-C; nanoribbon; polymerization and crystallinity
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/1361-648X/aab2ca

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.