C-568: A new two-dimensional sp(2)-sp(3) hybridized allotrope of carbon

Authors
Ram, BabuMizuseki, Hiroshi
Issue Date
2020-03
Publisher
PERGAMON-ELSEVIER SCIENCE LTD
Citation
CARBON, v.158, pp.827 - 835
Abstract
Using first-principles calculations, we designed a new two-dimensional sp(2)-sp(3) hybridized allotrope of carbon. This allotrope is made up of 5-6-8 carbon rings thus, known as C-568. C-568 is an indirect semi-conductor with a band gap of 1.13 eV (HSE06) at Gamma-M symmetric point in the Brillouin zone. The possibility of the existence of C-568 is evident from its energetic, dynamical, mechanical, and thermal stabilities. C-568 maintains its structural integrity up to 800 K, which we confirmed by employing ab-initio molecular dynamics (AIMD) simulations. C-568 shows extraordinary room temperature in-plane electronic mobility of order similar to 10(4) cm(2)V(-1)s(-1), which is significantly higher than the black phosphorus (similar to 10(3) cm(2)V(-1)s(-1)) monolayer. Energetically, this sheet is more stable than the other sp(2)-sp(3)-hybridized carbon allotropes such as pentagraphene and tetrahexcarbon. Moreover, C-568 can be stacked into three different configurations, which also exhibit interesting electronic as well as transport properties. These configurations are also dynamically stable and show in-plane mobilities of order similar to 10(4) cm(2)V(-1)s(-1). (C) 2019 Elsevier Ltd. All rights reserved.
Keywords
TOTAL-ENERGY CALCULATIONS; SOLID-STATE CHEMISTRY; MECHANICAL-PROPERTIES; GRAPHENE ALLOTROPE; OPTICAL-PROPERTIES; LARGE-AREA; TRANSITION; PLANAR; PREDICTION; GRAPHYNE; TOTAL-ENERGY CALCULATIONS; SOLID-STATE CHEMISTRY; MECHANICAL-PROPERTIES; GRAPHENE ALLOTROPE; OPTICAL-PROPERTIES; LARGE-AREA; TRANSITION; PLANAR; PREDICTION; GRAPHYNE; C568 carbon; Allotrope of carbon; Optoelectronic properties; Transport properties; Electronic properties
ISSN
0008-6223
URI
https://pubs.kist.re.kr/handle/201004/118929
DOI
10.1016/j.carbon.2019.11.062
Appears in Collections:
KIST Article > 2020
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