INFIQC   05475
INSTITUTO DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Unidad Ejecutora - UE
artículos
Título:
Electric and Structural Properties of polymeric carbon nitride (g-C3N4): a density functional theory study
Autor/es:
ALEXANDER M. SILVA; MARIANA I. ROJAS; ALEXANDER M. SILVA; MARIANA I. ROJAS
Revista:
Computational and Theoretical Chemistry
Editorial:
Elsevier
Referencias:
Año: 2016 vol. 1098 p. 41 - 49
ISSN:
2210-271X
Resumen:
Graphite carbon nitride (g-C3N4) is a new class of N-doped material that exists in 2D and 3Dstructures. They are nanoporous materials with multiple technological applications. That is whywe 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 onthe crystals. Thus, we consider different stacking types and calculate the adhesion energy2between the layers. We also simulate the X-ray diffraction pattern (XRD) and TransmissionElectron Microscopy (TEM) pattern using the optimized geometries, because all these data areuseful for experimentalists. As g-C3N4 is an organic semiconductor, we inform the electricalproperties for sheets and crystals. We perform band diagrams using symmetry paths in theBrillouin zone (BZ) and Density of States (DOS) calculations. We compare graphene andgraphite materials with 2D and 3D g-C3N4 structures, because they are a good reference as theyare well known.