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Computational characterization of monolayer C3N: A two-dimensional nitrogen-graphene crystal

Published online by Cambridge University Press:  13 June 2017

Xiaodong Zhou ,
Wanxiang Feng ,
Shan Guan ,
Botao Fu ,
Wenyong Su  and
Yugui Yao
Xiaodong Zhou
Affiliation:
Beijing Key Laboratory of Nanophotonics and Ultrafine Optoelectronic Systems, School of Physics, Beijing Institute of Technology, Beijing 100081, China
Wanxiang Feng*
Affiliation:
Beijing Key Laboratory of Nanophotonics and Ultrafine Optoelectronic Systems, School of Physics, Beijing Institute of Technology, Beijing 100081, China
Shan Guan
Affiliation:
Beijing Key Laboratory of Nanophotonics and Ultrafine Optoelectronic Systems, School of Physics, Beijing Institute of Technology, Beijing 100081, China
Botao Fu
Affiliation:
Beijing Key Laboratory of Nanophotonics and Ultrafine Optoelectronic Systems, School of Physics, Beijing Institute of Technology, Beijing 100081, China
Wenyong Su
Affiliation:
Beijing Key Laboratory of Nanophotonics and Ultrafine Optoelectronic Systems, School of Physics, Beijing Institute of Technology, Beijing 100081, China
Yugui Yao
Affiliation:
Beijing Key Laboratory of Nanophotonics and Ultrafine Optoelectronic Systems, School of Physics, Beijing Institute of Technology, Beijing 100081, China
*
a) Address all correspondence to this author. e-mail: wxfeng@bit.edu.cn
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Abstract

Carbon–nitrogen compounds have attracted enormous attention because of their unusual physical properties and fascinating applications on various devices. Especially in two-dimension, doping of nitrogen atoms in graphene is widely believed to be an effective mechanism to improve the electronic and optoelectronic performances of graphene. In this work, using the first-principles calculations, we systematically investigate the electronic, mechanical, and optical properties of monolayer C3N, a newly synthesized two-dimensional carbon-graphene crystal. The useful results we obtained are: (i) monolayer C3N is an indirect band-gap semiconductor with the gap of 1.042 eV calculated by the accurate hybrid functional; (ii) compared with graphene, it has smaller ideal tensile strength but larger in-plane stiffness; (iii) the nonlinear effect of elasticity at large strains is more remarkable in monolayer C3N; (iv) monolayer C3N exhibits main absorption peak in visible light region and secondary peak in ultraviolet region, and the absorbing ratio between them can be effectively mediated by strain.

Keywords

electrical propertiesoptical propertiesmechanical alloying

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Type
Invited Articles
Information
Journal of Materials Research , Volume 32 , Issue 15: Focus Issue: Two-Dimensional Nanomaterials for Biosensors , 14 August 2017 , pp. 2993 - 3001
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Copyright
Copyright © Materials Research Society 2017 

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Footnotes

Contributing Editor: Venkatesan Renugopalakrishnan

References

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