The complementary graphene growth and etching revealed by large-scale kinetic Monte Carlo simulation

Abstract To fully understand the kinetics of graphene growth, large-scale atomic simulations of graphene islands evolution up to macro sizes (i.e., graphene islands of a few micrometers or with billions of carbon atoms) during growth and etching is essential, but remains a great challenge. In this p...

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Autores principales:	Xiao Kong, Jianing Zhuang, Liyan Zhu, Feng Ding
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/1ffe2c42e24b44bfbe22942a79cb259a
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spelling	oai:doaj.org-article:1ffe2c42e24b44bfbe22942a79cb259a2021-12-02T14:16:25ZThe complementary graphene growth and etching revealed by large-scale kinetic Monte Carlo simulation10.1038/s41524-020-00489-y2057-3960https://doaj.org/article/1ffe2c42e24b44bfbe22942a79cb259a2021-01-01T00:00:00Zhttps://doi.org/10.1038/s41524-020-00489-yhttps://doaj.org/toc/2057-3960Abstract To fully understand the kinetics of graphene growth, large-scale atomic simulations of graphene islands evolution up to macro sizes (i.e., graphene islands of a few micrometers or with billions of carbon atoms) during growth and etching is essential, but remains a great challenge. In this paper, we developed a low computational cost large-scale kinetic Monte Carlo (KMC) algorithm, which includes all possible events of carbon attachments and detachments on various edge sites of graphene islands. Such a method allows us to simulate the evolution of graphene islands with sizes up to tens of micrometers during either growth or etching with a single CPU core. With this approach and the carefully fitted parameters, we have reproduced the experimentally observed evolution of graphene islands during both growth or etching on Pt(111) surface, and revealed more atomic details of graphene growth and etching. Based on the atomic simulations, we discovered a complementary relationship of graphene growth and etching—the route of graphene island shape evolution during growth is exactly the same as that of the etching of a hole in graphene and that of graphene island etching is exactly same as that of hole growth. The complementary relation brings us a basic principle to understand the growth and etching of graphene, and other 2D materials from atomic scale to macro size and the KMC algorithm is expected to be further developed into a standard simulation package for investigating the growth mechanism of 2D materials on various substrates.Xiao KongJianing ZhuangLiyan ZhuFeng DingNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Xiao Kong Jianing Zhuang Liyan Zhu Feng Ding The complementary graphene growth and etching revealed by large-scale kinetic Monte Carlo simulation
description	Abstract To fully understand the kinetics of graphene growth, large-scale atomic simulations of graphene islands evolution up to macro sizes (i.e., graphene islands of a few micrometers or with billions of carbon atoms) during growth and etching is essential, but remains a great challenge. In this paper, we developed a low computational cost large-scale kinetic Monte Carlo (KMC) algorithm, which includes all possible events of carbon attachments and detachments on various edge sites of graphene islands. Such a method allows us to simulate the evolution of graphene islands with sizes up to tens of micrometers during either growth or etching with a single CPU core. With this approach and the carefully fitted parameters, we have reproduced the experimentally observed evolution of graphene islands during both growth or etching on Pt(111) surface, and revealed more atomic details of graphene growth and etching. Based on the atomic simulations, we discovered a complementary relationship of graphene growth and etching—the route of graphene island shape evolution during growth is exactly the same as that of the etching of a hole in graphene and that of graphene island etching is exactly same as that of hole growth. The complementary relation brings us a basic principle to understand the growth and etching of graphene, and other 2D materials from atomic scale to macro size and the KMC algorithm is expected to be further developed into a standard simulation package for investigating the growth mechanism of 2D materials on various substrates.
format	article
author	Xiao Kong Jianing Zhuang Liyan Zhu Feng Ding
author_facet	Xiao Kong Jianing Zhuang Liyan Zhu Feng Ding
author_sort	Xiao Kong
title	The complementary graphene growth and etching revealed by large-scale kinetic Monte Carlo simulation
title_short	The complementary graphene growth and etching revealed by large-scale kinetic Monte Carlo simulation
title_full	The complementary graphene growth and etching revealed by large-scale kinetic Monte Carlo simulation
title_fullStr	The complementary graphene growth and etching revealed by large-scale kinetic Monte Carlo simulation
title_full_unstemmed	The complementary graphene growth and etching revealed by large-scale kinetic Monte Carlo simulation
title_sort	complementary graphene growth and etching revealed by large-scale kinetic monte carlo simulation
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/1ffe2c42e24b44bfbe22942a79cb259a
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The complementary graphene growth and etching revealed by large-scale kinetic Monte Carlo simulation

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