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Definitive Band Gaps for Single-Wall Carbon Nanotubes

Matsuda, Yuki and Tahir-Kheli, Jamil and Goddard, William A. III (2010) Definitive Band Gaps for Single-Wall Carbon Nanotubes. Journal of Physical Chemistry Letters, 1 (19). pp. 2946-2950. ISSN 1948-7185 . https://resolver.caltech.edu/CaltechAUTHORS:20101028-080911813

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Abstract

We report ab initio quantum mechanical calculations of band structures of single-walled carbon nanotubes (SWNTs) using the B3LYP flavor of density functional theory. In particular, we find excellent agreement with the small band gaps in “metallic” zigzag SWNTs observed by Lieber et al. [0.079 vs 0.080 eV for (9,0), 0.041 vs 0.042 eV for (12,0), and 0.036 eV vs 0.029 eV for (15,0)]. This contrasts with the results from LDA and PBE, which lead to band gaps 70−100% too small, and with those from the GW correction to LDA, which leads to a gap two times too large. Interestingly we find that the (5,0) system, expected to be a large gap semiconductor, is metallic. These results show that B3LYP leads to very accurate band gaps for CNTs, suggesting its use in designing CNT devices. We find that the effective mass of the CNT (significant in designing CNT devices) scales inversely proportional to the square of the diameter.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jz100889u DOIUNSPECIFIED
http://pubs.acs.org/doi/full/10.1021/jz100889uPublisherUNSPECIFIED
Additional Information:© 2010 American Chemical Society. Received Date: June 30, 2010. Accepted Date: September 14, 2010. Article ASAP September 20, 2010. Published In Issue October 07, 2010. This work was supported partially by Intel Components Research (Kevin O'Brien, Florian Gstrein, and James Blackwell), by the National Science Foundation (CCF-0524490 and CTS-0608889), and the Functional Engineered Nano Architects (FENA) via the Microelectronics Advanced Research Corporation (MARCO) with the prime award (2009-NT-2048) at UCLA (PI Kang Wang). The computer systems used in this research were provided by ARO-DURIP and ONR-DURIP. Supporting Information: Geometries of optimized structures and additional band structures. This material is available free of charge via the Internet at http://pubs.acs.org.
Funders:
Funding AgencyGrant Number
Intel Components Research UNSPECIFIED
NSFCCF-0524490
NSFCTS-0608889
UCLA Functional Engineered Nano Architects (FENA) via the Microelectronics Advanced Research Corporation (MARCO)2009-NT-2048
Subject Keywords:B3LYP; DFT; nanoelectronics; chiral; band gaps
Issue or Number:19
Record Number:CaltechAUTHORS:20101028-080911813
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20101028-080911813
Official Citation:Definitive Band Gaps for Single-Wall Carbon Nanotubes Yuki Matsuda, Jamil Tahir-Kheli, William A. Goddard III The Journal of Physical Chemistry Letters 2010 1 (19), 2946-2950
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:20572
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:16 Nov 2010 20:00
Last Modified:03 Oct 2019 02:12

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