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Enhanced thermoelectric performance of monolayer MoSSe, bilayer MoSSe and graphene/MoSSe heterogeneous nanoribbons

Owen Guy Orcid Logo, Shuo Deng, Lijie Li Orcid Logo, Owen J. Guy, Yan Zhang

Physical Chemistry Chemical Physics

Swansea University Authors: Owen Guy Orcid Logo, Lijie Li Orcid Logo

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DOI (Published version): 10.1039/C9CP03639C

Abstract

Graphene has many superlative thermal, electrical and mechanical properties. However, the thermoelectric performance of graphene is limited by its high thermal conductivity and small Seebeck coefficient. To address this problem, monolayer and bilayer MoSSe nanoribbons together with graphene/MoSSe he...

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Published in: Physical Chemistry Chemical Physics
ISSN: 1463-9076 1463-9084
Published: 2019
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URI: https://cronfa.swan.ac.uk/Record/cronfa51269
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first_indexed 2019-07-30T16:34:44Z
last_indexed 2019-08-12T15:30:00Z
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spelling 2019-08-12T11:29:21.9924684 v2 51269 2019-07-30 Enhanced thermoelectric performance of monolayer MoSSe, bilayer MoSSe and graphene/MoSSe heterogeneous nanoribbons c7fa5949b8528e048c5b978005f66794 0000-0002-6449-4033 Owen Guy Owen Guy true false ed2c658b77679a28e4c1dcf95af06bd6 0000-0003-4630-7692 Lijie Li Lijie Li true false 2019-07-30 CHEM Graphene has many superlative thermal, electrical and mechanical properties. However, the thermoelectric performance of graphene is limited by its high thermal conductivity and small Seebeck coefficient. To address this problem, monolayer and bilayer MoSSe nanoribbons together with graphene/MoSSe heterostructures have been investigated in this work. The electron and phonon transport, and the thermoelectric properties of the monolayer and bilayer MoSSe nanoribbons, together with the graphene/MoSSe heterostructures, have been analyzed by first-principles methods in conjunction with non-equilibrium Green's function and the Landauer equation. The results indicate that figure of merit (ZT) values of 2.01 and 1.64 can be achieved for graphene/SeMoS stacked nanoribbons and symmetric armchair MoSSe nanoribbons respectively at 300 K, which are much higher than the ZT value of prime graphene (ZT ∼ 0.05). The maximum ZT values of these structures increase at T < 350 K, while the maximum ZT decreases at high temperatures (T > 350 K). However, the maximum ZT values of the symmetric armchair MoSSe nanoribbons show an increase with temperatures up to 550 K. From our analysis, phonon thermal conductivity and temperature are key factors determining the ZT values in MoSSe nanoribbons. The significantly enhanced ZT values make graphene/SeMoS stacking nanoribbons and symmetric armchair MoSSe nanoribbons promising candidates for application in thermoelectric devices. Journal Article Physical Chemistry Chemical Physics 1463-9076 1463-9084 31 12 2019 2019-12-31 10.1039/C9CP03639C COLLEGE NANME Chemistry COLLEGE CODE CHEM Swansea University 2019-08-12T11:29:21.9924684 2019-07-30T10:05:27.2180031 Faculty of Science and Engineering School of Engineering and Applied Sciences - Chemistry Owen Guy 0000-0002-6449-4033 1 Shuo Deng 2 Lijie Li 0000-0003-4630-7692 3 Owen J. Guy 4 Yan Zhang 5 0051269-30072019100751.pdf pccprevised_accepted.pdf 2019-07-30T10:07:51.6500000 Output 1626966 application/pdf Accepted Manuscript true 2020-07-30T00:00:00.0000000 true eng
title Enhanced thermoelectric performance of monolayer MoSSe, bilayer MoSSe and graphene/MoSSe heterogeneous nanoribbons
spellingShingle Enhanced thermoelectric performance of monolayer MoSSe, bilayer MoSSe and graphene/MoSSe heterogeneous nanoribbons
Owen Guy
Lijie Li
title_short Enhanced thermoelectric performance of monolayer MoSSe, bilayer MoSSe and graphene/MoSSe heterogeneous nanoribbons
title_full Enhanced thermoelectric performance of monolayer MoSSe, bilayer MoSSe and graphene/MoSSe heterogeneous nanoribbons
title_fullStr Enhanced thermoelectric performance of monolayer MoSSe, bilayer MoSSe and graphene/MoSSe heterogeneous nanoribbons
title_full_unstemmed Enhanced thermoelectric performance of monolayer MoSSe, bilayer MoSSe and graphene/MoSSe heterogeneous nanoribbons
title_sort Enhanced thermoelectric performance of monolayer MoSSe, bilayer MoSSe and graphene/MoSSe heterogeneous nanoribbons
author_id_str_mv c7fa5949b8528e048c5b978005f66794
ed2c658b77679a28e4c1dcf95af06bd6
author_id_fullname_str_mv c7fa5949b8528e048c5b978005f66794_***_Owen Guy
ed2c658b77679a28e4c1dcf95af06bd6_***_Lijie Li
author Owen Guy
Lijie Li
author2 Owen Guy
Shuo Deng
Lijie Li
Owen J. Guy
Yan Zhang
format Journal article
container_title Physical Chemistry Chemical Physics
publishDate 2019
institution Swansea University
issn 1463-9076
1463-9084
doi_str_mv 10.1039/C9CP03639C
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 Engineering and Applied Sciences - Chemistry{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Engineering and Applied Sciences - Chemistry
document_store_str 1
active_str 0
description Graphene has many superlative thermal, electrical and mechanical properties. However, the thermoelectric performance of graphene is limited by its high thermal conductivity and small Seebeck coefficient. To address this problem, monolayer and bilayer MoSSe nanoribbons together with graphene/MoSSe heterostructures have been investigated in this work. The electron and phonon transport, and the thermoelectric properties of the monolayer and bilayer MoSSe nanoribbons, together with the graphene/MoSSe heterostructures, have been analyzed by first-principles methods in conjunction with non-equilibrium Green's function and the Landauer equation. The results indicate that figure of merit (ZT) values of 2.01 and 1.64 can be achieved for graphene/SeMoS stacked nanoribbons and symmetric armchair MoSSe nanoribbons respectively at 300 K, which are much higher than the ZT value of prime graphene (ZT ∼ 0.05). The maximum ZT values of these structures increase at T < 350 K, while the maximum ZT decreases at high temperatures (T > 350 K). However, the maximum ZT values of the symmetric armchair MoSSe nanoribbons show an increase with temperatures up to 550 K. From our analysis, phonon thermal conductivity and temperature are key factors determining the ZT values in MoSSe nanoribbons. The significantly enhanced ZT values make graphene/SeMoS stacking nanoribbons and symmetric armchair MoSSe nanoribbons promising candidates for application in thermoelectric devices.
published_date 2019-12-31T04:03:06Z
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score 11.037603

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