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Title: Superhard sp{sup 2}–sp{sup 3} hybrid carbon allotropes with tunable electronic properties

Abstract

Four sp{sup 2}–sp{sup 3} hybrid carbon allotropes are proposed on the basis of first principles calculations. These four carbon allotropes are energetically more favorable than graphite under suitable pressure conditions. They can be assembled from graphite through intralayer wrinkling and interlayer buckling, which is similar to the formation of diamond from graphite. For one of the sp{sup 2}–sp{sup 3} hybrid carbon allotropes, mC24, the electron diffraction patterns match these of i-carbon, which is synthesized from shock-compressed graphite (H. Hirai and K. Kondo, Science, 1991, 253, 772). The allotropes exhibit tunable electronic characteristics from metallic to semiconductive with band gaps comparable to those of silicon allotropes. They are all superhard materials with Vickers hardness values comparable to that of cubic BN. The sp{sup 2}–sp{sup 3} hybrid carbon allotroes are promising materials for photovoltaic electronic devices, and abrasive and grinding tools.

Authors:
; ; ; ;  [1]
  1. State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 (China)
Publication Date:
OSTI Identifier:
22611498
Resource Type:
Journal Article
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 6; Journal Issue: 5; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 2158-3226
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABRASIVES; ALLOTROPY; BORON NITRIDES; BUCKLING; CARBON; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; DIAMONDS; ELECTRON DIFFRACTION; ELECTRONIC EQUIPMENT; ELECTRONS; GRAPHITE; MATERIALS; PHOTOVOLTAIC EFFECT; SILICON; VICKERS HARDNESS

Citation Formats

Hu, Meng, Ma, Mengdong, Zhao, Zhisheng, Yu, Dongli, and He, Julong. Superhard sp{sup 2}–sp{sup 3} hybrid carbon allotropes with tunable electronic properties. United States: N. p., 2016. Web. doi:10.1063/1.4952426.
Hu, Meng, Ma, Mengdong, Zhao, Zhisheng, Yu, Dongli, & He, Julong. Superhard sp{sup 2}–sp{sup 3} hybrid carbon allotropes with tunable electronic properties. United States. https://doi.org/10.1063/1.4952426
Hu, Meng, Ma, Mengdong, Zhao, Zhisheng, Yu, Dongli, and He, Julong. 2016. "Superhard sp{sup 2}–sp{sup 3} hybrid carbon allotropes with tunable electronic properties". United States. https://doi.org/10.1063/1.4952426.
@article{osti_22611498,
title = {Superhard sp{sup 2}–sp{sup 3} hybrid carbon allotropes with tunable electronic properties},
author = {Hu, Meng and Ma, Mengdong and Zhao, Zhisheng and Yu, Dongli and He, Julong},
abstractNote = {Four sp{sup 2}–sp{sup 3} hybrid carbon allotropes are proposed on the basis of first principles calculations. These four carbon allotropes are energetically more favorable than graphite under suitable pressure conditions. They can be assembled from graphite through intralayer wrinkling and interlayer buckling, which is similar to the formation of diamond from graphite. For one of the sp{sup 2}–sp{sup 3} hybrid carbon allotropes, mC24, the electron diffraction patterns match these of i-carbon, which is synthesized from shock-compressed graphite (H. Hirai and K. Kondo, Science, 1991, 253, 772). The allotropes exhibit tunable electronic characteristics from metallic to semiconductive with band gaps comparable to those of silicon allotropes. They are all superhard materials with Vickers hardness values comparable to that of cubic BN. The sp{sup 2}–sp{sup 3} hybrid carbon allotroes are promising materials for photovoltaic electronic devices, and abrasive and grinding tools.},
doi = {10.1063/1.4952426},
url = {https://www.osti.gov/biblio/22611498}, journal = {AIP Advances},
issn = {2158-3226},
number = 5,
volume = 6,
place = {United States},
year = {Sun May 15 00:00:00 EDT 2016},
month = {Sun May 15 00:00:00 EDT 2016}
}