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FUNDAMENTAL PROPERTIES OF PARALLELOGRAM GRAPHENE NANOFLAKES: A FIRST PRINCIPLES STUDY
NUJ Hauwali, Ibnu Syuhada, Ahmad Rosikhin, Toto Winata

Physics for Electronic Material Research Division, Department of Physics
Faculty of Mathematics and Natural Sciences, Bandung Institute of Technology


Abstract

A first principles study with density functional theory method has carried for parallelogram graphene nanoflakes. In this work, we used ABINIT package to calculate the fundamental properties of parallelogram graphene nanoflakes in armchair and zigzag types, due to the increase of the number of atoms. The effect of defect for these characters in each type is also presented. Depend on the calculation results, the bandgap of parallelogram graphene nanoflakes only exists in armchair types with largest bandgap 0.021 eV for 54 atoms, while the zigzag types have no bandgap. Based on these results, it can be said that the properties of parallelogram graphene nanoflakes is semimetal. In addition, the density of states results shows that the magnetic properties of parallelogram graphene nanoflakes is non-magnetic since the symmetrical properties between density of states in spin up and spin down. Based on the results study of defect effect, it was found that the defect only affected the bandgap, but not the magnetic properties.

Keywords: parallelogram graphene nanoflakes, density functional theory, bandgap, density of states

Topic: Theoretical and Analysis in Materials

Link: https://ifory.id/abstract/2aGNcqkL7Bjd

Conference: The 7th International Conference on Advanced Materials Science and Technology (ICAMST 2019)

Plain Format | Corresponding Author (Nikodemus Umbu Janga Hauwali)

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