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Atomic structure and electronic structure of disordered graphitic carbon nitride

Haichang Lu, Yuzheng Guo Orcid Logo, Jacob W. Martin, Markus Kraft, John Robertson

Carbon, Volume: 147, Pages: 483 - 489

Swansea University Author: Yuzheng Guo Orcid Logo

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DOI (Published version): 10.1016/j.carbon.2019.03.031

Abstract

Random networks of sp2 bonded amorphous graphitic carbon nitride (g-CN) have been created by density functional molecular dynamics calculations. A direct molecular dynamics approach was found to create a network with too many like-atom bonds so that an indirect method via an h-BN random network is u...

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Published in: Carbon
ISSN: 00086223
Published: 2019
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URI: https://cronfa.swan.ac.uk/Record/cronfa49602
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first_indexed 2019-03-18T20:02:18Z
last_indexed 2019-04-15T09:28:25Z
id cronfa49602
recordtype SURis
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spelling 2019-04-11T15:00:42.8236703 v2 49602 2019-03-18 Atomic structure and electronic structure of disordered graphitic carbon nitride 2c285ab01f88f7ecb25a3aacabee52ea 0000-0003-2656-0340 Yuzheng Guo Yuzheng Guo true false 2019-03-18 GENG Random networks of sp2 bonded amorphous graphitic carbon nitride (g-CN) have been created by density functional molecular dynamics calculations. A direct molecular dynamics approach was found to create a network with too many like-atom bonds so that an indirect method via an h-BN random network is used. The resulting network possesses the local units of melems found in the crystalline g-C3N4 lattice. The networks have the electron affinity and ionization potential values compatible with photocatalytic water splitting. They are found to possess too many defects so that the band gap is smaller than found experimentally. Journal Article Carbon 147 483 489 00086223 31 12 2019 2019-12-31 10.1016/j.carbon.2019.03.031 COLLEGE NANME General Engineering COLLEGE CODE GENG Swansea University 2019-04-11T15:00:42.8236703 2019-03-18T16:14:34.5375793 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - General Engineering Haichang Lu 1 Yuzheng Guo 0000-0003-2656-0340 2 Jacob W. Martin 3 Markus Kraft 4 John Robertson 5 0049602-19032019105632.pdf lu2019.pdf 2019-03-19T10:56:32.6770000 Output 4896830 application/pdf Accepted Manuscript true 2020-03-12T00:00:00.0000000 Distributed under the terms of a Creative Commons Attribution Non-Commercial No Derivatives License (CC-BY-NC-ND) true eng
title Atomic structure and electronic structure of disordered graphitic carbon nitride
spellingShingle Atomic structure and electronic structure of disordered graphitic carbon nitride
Yuzheng Guo
title_short Atomic structure and electronic structure of disordered graphitic carbon nitride
title_full Atomic structure and electronic structure of disordered graphitic carbon nitride
title_fullStr Atomic structure and electronic structure of disordered graphitic carbon nitride
title_full_unstemmed Atomic structure and electronic structure of disordered graphitic carbon nitride
title_sort Atomic structure and electronic structure of disordered graphitic carbon nitride
author_id_str_mv 2c285ab01f88f7ecb25a3aacabee52ea
author_id_fullname_str_mv 2c285ab01f88f7ecb25a3aacabee52ea_***_Yuzheng Guo
author Yuzheng Guo
author2 Haichang Lu
Yuzheng Guo
Jacob W. Martin
Markus Kraft
John Robertson
format Journal article
container_title Carbon
container_volume 147
container_start_page 483
publishDate 2019
institution Swansea University
issn 00086223
doi_str_mv 10.1016/j.carbon.2019.03.031
college_str Faculty of Science and Engineering
hierarchytype
hierarchy_top_id facultyofscienceandengineering
hierarchy_top_title Faculty of Science and Engineering
hierarchy_parent_id facultyofscienceandengineering
hierarchy_parent_title Faculty of Science and Engineering
department_str School of Aerospace, Civil, Electrical, General and Mechanical Engineering - General Engineering{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Aerospace, Civil, Electrical, General and Mechanical Engineering - General Engineering
document_store_str 1
active_str 0
description Random networks of sp2 bonded amorphous graphitic carbon nitride (g-CN) have been created by density functional molecular dynamics calculations. A direct molecular dynamics approach was found to create a network with too many like-atom bonds so that an indirect method via an h-BN random network is used. The resulting network possesses the local units of melems found in the crystalline g-C3N4 lattice. The networks have the electron affinity and ionization potential values compatible with photocatalytic water splitting. They are found to possess too many defects so that the band gap is smaller than found experimentally.
published_date 2019-12-31T04:00:46Z
_version_ 1763753114861568000
score 11.012678

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