Fundamental properties of parallelogram graphene nanoflakes: A first principle study
| Autor: | N.U.J. Hauwali, Toto Winata, Ahmad Rosikhin, Ibnu Syuhada |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
010302 applied physics
Materials science Condensed matter physics Band gap Graphene 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Semimetal law.invention ABINIT Zigzag law 0103 physical sciences Density of states Density functional theory 0210 nano-technology Parallelogram |
| Zdroj: | Materials Today: Proceedings. 44:3305-3308 |
| ISSN: | 2214-7853 |
| DOI: | 10.1016/j.matpr.2020.11.532 |
| Popis: | A first principle study with the 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 the 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 the largest bandgap of 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 were semimetal. In addition, the density of state results shows that the magnetic properties of parallelogram graphene nanoflakes were non-magnetic since the symmetrical properties between the 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. |
| Databáze: | OpenAIRE |
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