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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Main Author: Rasendriya, Arkananta
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
id id-itb.:81624
spelling id-itb.:816242024-07-02T10:14:31ZDENSITY FUNCTIONAL THEORY STUDY OF FOUR-LAYER GRAPHENE (4LG) ELECTRONIC PROPERTIES WITH ABAB AND ABCA STACKING Rasendriya, Arkananta Indonesia Final Project Band structure, Charge density, Density Functional Theory, Density of States, Four-layer graphene INSTITUT TEKNOLOGI BANDUNG https://digilib.itb.ac.id/gdl/view/81624 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 ? 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. text
institution Institut Teknologi Bandung
building Institut Teknologi Bandung Library
continent Asia
country Indonesia
Indonesia
content_provider Institut Teknologi Bandung
collection Digital ITB
language Indonesia
description 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 ? 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.
format Final Project
author Rasendriya, Arkananta
spellingShingle Rasendriya, Arkananta
DENSITY FUNCTIONAL THEORY STUDY OF FOUR-LAYER GRAPHENE (4LG) ELECTRONIC PROPERTIES WITH ABAB AND ABCA STACKING
author_facet Rasendriya, Arkananta
author_sort Rasendriya, Arkananta
title DENSITY FUNCTIONAL THEORY STUDY OF FOUR-LAYER GRAPHENE (4LG) ELECTRONIC PROPERTIES WITH ABAB AND ABCA STACKING
title_short DENSITY FUNCTIONAL THEORY STUDY OF FOUR-LAYER GRAPHENE (4LG) ELECTRONIC PROPERTIES WITH ABAB AND ABCA STACKING
title_full DENSITY FUNCTIONAL THEORY STUDY OF FOUR-LAYER GRAPHENE (4LG) ELECTRONIC PROPERTIES WITH ABAB AND ABCA STACKING
title_fullStr DENSITY FUNCTIONAL THEORY STUDY OF FOUR-LAYER GRAPHENE (4LG) ELECTRONIC PROPERTIES WITH ABAB AND ABCA STACKING
title_full_unstemmed DENSITY FUNCTIONAL THEORY STUDY OF FOUR-LAYER GRAPHENE (4LG) ELECTRONIC PROPERTIES WITH ABAB AND ABCA STACKING
title_sort density functional theory study of four-layer graphene (4lg) electronic properties with abab and abca stacking
url https://digilib.itb.ac.id/gdl/view/81624
_version_ 1822997382870073344