NDLI: An Ab Initio Investigation of Energy Bandgap of Monolayer and Bilayer Graphene Nanoribbon Based on Different Basis Sets

Content Provider	IEEE Xplore Digital Library
Author	Kai-Tak Lam Gengchiau Liang
Copyright Year	2008
Description	Author affiliation: Dept. of Electr. & Comput. Eng., Nat. Univ. of Singapore, Singapore (Kai-Tak Lam; Gengchiau Liang)
Abstract	We investigated the electronic structure of monolayer and bilayer graphene nanoribbon with armchair edges $(AGNR_{M}$ and $AGNR_{B}$ respectively) based on density functional theory using single-zeta (SZ) and double -zeta (polarized) (DZP) basis sets. We first optimize the atomic structure of an $AGNR_{B}$ and found that DZP is better suited to account for the interlayer interaction. Next we calculate the energy band diagram of the $AGNR_{M}$ and $AGNR_{B}$ of different width, and study dependence of the band gap $(E_{g})$ on the widths. Like $AGNR_{M},$ $AGNR_{B}$ also shows three different groups in terms of energy bandgap vs. width. In general, $AGNR_{B}$ is found to have a lower $E_{g}$ than $AGNR_{M}.$ Especially for N=3p+2 family, while it is semiconducting for $AGNR_{M},$ the $E_{g}$ of $AGNR_{B}$ is very small and can be considered as metallic at room temperature. Furthermore, we investigate the relationship between $E_{g}$ and the interlayer distance (D) of $AGNR_{B}.$ From our calculation, $E_{g}$ is found to be strongly influenced by D and $E_{g}$ increases as D increases. Finally, comparing solely on $E_{g},$ we can see that both SZ and DZP calculations provide information on the three trends of the $AGNR_{M}$ and $AGNR_{B},$ with small differences in the absolute values and hence it may be possible to use SZ for rapid preliminary investigation of the electronic properties of AGNR systems.
Starting Page	409
Ending Page	411
File Size	242707
Page Count	3
File Format	PDF
ISBN	9781424421039
DOI	10.1109/NANO.2008.126
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2008-08-18
Publisher Place	USA
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Distance measurement Atomic layer deposition Photonic band gap Discrete Fourier transforms Materials Silicon Computational modeling
Content Type	Text
Resource Type	Article

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

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