Effect of hydrogen passivation on the decoupling of graphene on SiC(0001) substrate: First-principles calculations

Abstract Intercalation of hydrogen is important for understanding the decoupling of graphene from SiC(0001) substrate. Employing first-principles calculations, we have systematically studied the decoupling of graphene from SiC surface by H atoms intercalation from graphene boundary. It is found the...

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Autores principales:	Kang Liu, Pinglan Yan, Jin Li, Chaoyu He, Tao Ouyang, Chunxiao Zhang, Chao Tang, Jianxin Zhong
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/93fa48655980457ab003f7651f6ede00
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spelling	oai:doaj.org-article:93fa48655980457ab003f7651f6ede002021-12-02T11:41:19ZEffect of hydrogen passivation on the decoupling of graphene on SiC(0001) substrate: First-principles calculations10.1038/s41598-017-09161-w2045-2322https://doaj.org/article/93fa48655980457ab003f7651f6ede002017-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-09161-whttps://doaj.org/toc/2045-2322Abstract Intercalation of hydrogen is important for understanding the decoupling of graphene from SiC(0001) substrate. Employing first-principles calculations, we have systematically studied the decoupling of graphene from SiC surface by H atoms intercalation from graphene boundary. It is found the passivation of H atoms on both graphene edge and SiC substrate is the key factor of the decoupling process. Passivation of graphene edge can weaken the interaction between graphene boundary and the substrate, which reduced the energy barrier significantly for H diffusion into the graphene-SiC interface. As more and more H atoms diffuse into the interface and saturate the Si dangling bonds around the boundary, graphene will detach from substrate. Furthermore, the energy barriers in these processes are relatively low, indicating that these processes can occur under the experimental temperature.Kang LiuPinglan YanJin LiChaoyu HeTao OuyangChunxiao ZhangChao TangJianxin ZhongNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-7 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Kang Liu Pinglan Yan Jin Li Chaoyu He Tao Ouyang Chunxiao Zhang Chao Tang Jianxin Zhong Effect of hydrogen passivation on the decoupling of graphene on SiC(0001) substrate: First-principles calculations
description	Abstract Intercalation of hydrogen is important for understanding the decoupling of graphene from SiC(0001) substrate. Employing first-principles calculations, we have systematically studied the decoupling of graphene from SiC surface by H atoms intercalation from graphene boundary. It is found the passivation of H atoms on both graphene edge and SiC substrate is the key factor of the decoupling process. Passivation of graphene edge can weaken the interaction between graphene boundary and the substrate, which reduced the energy barrier significantly for H diffusion into the graphene-SiC interface. As more and more H atoms diffuse into the interface and saturate the Si dangling bonds around the boundary, graphene will detach from substrate. Furthermore, the energy barriers in these processes are relatively low, indicating that these processes can occur under the experimental temperature.
format	article
author	Kang Liu Pinglan Yan Jin Li Chaoyu He Tao Ouyang Chunxiao Zhang Chao Tang Jianxin Zhong
author_facet	Kang Liu Pinglan Yan Jin Li Chaoyu He Tao Ouyang Chunxiao Zhang Chao Tang Jianxin Zhong
author_sort	Kang Liu
title	Effect of hydrogen passivation on the decoupling of graphene on SiC(0001) substrate: First-principles calculations
title_short	Effect of hydrogen passivation on the decoupling of graphene on SiC(0001) substrate: First-principles calculations
title_full	Effect of hydrogen passivation on the decoupling of graphene on SiC(0001) substrate: First-principles calculations
title_fullStr	Effect of hydrogen passivation on the decoupling of graphene on SiC(0001) substrate: First-principles calculations
title_full_unstemmed	Effect of hydrogen passivation on the decoupling of graphene on SiC(0001) substrate: First-principles calculations
title_sort	effect of hydrogen passivation on the decoupling of graphene on sic(0001) substrate: first-principles calculations
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/93fa48655980457ab003f7651f6ede00
work_keys_str_mv	AT kangliu effectofhydrogenpassivationonthedecouplingofgrapheneonsic0001substratefirstprinciplescalculations AT pinglanyan effectofhydrogenpassivationonthedecouplingofgrapheneonsic0001substratefirstprinciplescalculations AT jinli effectofhydrogenpassivationonthedecouplingofgrapheneonsic0001substratefirstprinciplescalculations AT chaoyuhe effectofhydrogenpassivationonthedecouplingofgrapheneonsic0001substratefirstprinciplescalculations AT taoouyang effectofhydrogenpassivationonthedecouplingofgrapheneonsic0001substratefirstprinciplescalculations AT chunxiaozhang effectofhydrogenpassivationonthedecouplingofgrapheneonsic0001substratefirstprinciplescalculations AT chaotang effectofhydrogenpassivationonthedecouplingofgrapheneonsic0001substratefirstprinciplescalculations AT jianxinzhong effectofhydrogenpassivationonthedecouplingofgrapheneonsic0001substratefirstprinciplescalculations
_version_	1718395412964966400

Effect of hydrogen passivation on the decoupling of graphene on SiC(0001) substrate: First-principles calculations

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