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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
Online Access: Check full text

URI: https://cronfa.swan.ac.uk/Record/cronfa49602
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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 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.
College: Faculty of Science and Engineering
Start Page: 483
End Page: 489

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