DENSITY FUNCTIONAL THEORY STUDY OF FOUR-LAYER GRAPHENE (4LG) ELECTRONIC PROPERTIES WITH ABAB AND ABCA STACKING
This Bachelor Thesis Book presents the electronic properties simulation result of fourlayer graphene (4LG) with ABAB and ABCA stacking using density functional theory, including electron density of states, visualization of band structure, and charge density contour. The simulation has been done by...
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| Format: | Final Project |
| Language: | Indonesia |
| Online Access: | https://digilib.itb.ac.id/gdl/view/81624 |
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| Institution: | Institut Teknologi Bandung |
| Language: | Indonesia |
| Summary: | This Bachelor Thesis Book presents the electronic properties simulation result of fourlayer graphene (4LG) with ABAB and ABCA stacking using density functional theory,
including electron density of states, visualization of band structure, and charge density
contour. The simulation has been done by using Quantum Espresso.
Density of states calculation and band structure visualization give information about
conductive properties of 4LG-ABAB and 4LG-ABCA. It is proven by the absence of
band gap in both 4LG band structure and even strengthen by the presence of Dirac
points on points K and K
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at their Fermi energy. Van Hove singularities are also discovered in the first Brillouin zone of both 4LG structures at around -2.6 eV and 1.4 eV.
Those singularity points are located further from the Fermi energy compared to 1LG,
but their appearance are stronger.
Projected density of state calculation and charge density contour give information about inter-atomic bond of 1LG, 4LG-ABAB, and 4LG-ABCA. The carbon atoms of those
structures bond with their nearest neighbours by covalent bonding and have sp2 hybridization. This calculation also gives an insight about uniqueness of 4LG-ABAB and
4LG-ABCA due to their conductive properties in spite of having only covalent bonds.
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