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

• Autores: Silva, Alexander Martins; Rojas, Mariana Isabel
• Año de publicación: 2016
• Idioma: inglés
• Tipo de recurso: artículo
• Materia: Density Functional Theory Calculation; Graphite Carbon Nitride; Properties
• Institución: Consejo Nacional de Investigaciones Científicas y Técnicas

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.
Fil: Silva, Alexander Martins. Instituto Nacional de Metrologia; Brasil
Fil: Rojas, Mariana Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina