Electric and structural properties of polymeric graphite carbon nitride (g-C3N4): A Density Functional Theory study

• Published in: Computational and theoretical chemistry Vol. 1098; pp. 41 - 49
• Main Authors: Silva, Alexander M., Rojas, Mariana I.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.12.2016
• Subjects: Density Functional Theory calculation; Graphite carbon nitride; Properties; Properties; Graphite carbon nitride; Density Functional Theory calculation
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2016.11.004

[Display omitted] •A comparative study of the electrical and geometric properties of 2D and 3D graphitic carbon nitride polymers with graphene and graphite.•The nature of the binding involved in the structure of these covalent organic semiconductors.•The adhesion energy between layers in the different crystals.•TEM and XRD patterns simulated for the different crystals. Graphite carbon nitride (g-C3N4) is a new class of N-doped material that exists in 2D and 3D structures. They are nanoporous materials with multiple technological applications. That is why we present here a complete Density Functional Theory study about the properties of (2D) sheets: triazine and tri-s-triazine and the (3D) crystals. The layers can be stacked in different forms on the crystals. Thus, we consider different stacking types and calculate the adhesion energy between the layers. We also simulate the X-ray diffraction pattern (XRD) and Transmission Electron Microscopy (TEM) pattern using the optimized geometries, because all these data are useful for experimentalists. As g-C3N4 is an organic semiconductor, we inform the electrical properties for sheets and crystals. We perform band diagrams using symmetry paths in the Brillouin zone (BZ) and Density of States (DOS) calculations. We compare graphene and graphite materials with 2D and 3D g-C3N4 structures, because they are a good reference as they are well known.