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3D Behavior of Schottky Barriers of 2D Transition-Metal Dichalcogenides

Yuzheng Guo Orcid Logo, Dameng Liu, John Robertson

ACS Applied Materials & Interfaces, Volume: 7, Issue: 46, Pages: 25709 - 25715

Swansea University Author: Yuzheng Guo Orcid Logo

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DOI (Published version): 10.1021/acsami.5b06897

Abstract

The transition metal dichalcogenides (TMDs) are two-dimensional layered solids with van der Waals bonding between layers. We calculate their Schottky barrier heights (SBHs) using supercell models and density functional theory. It is found that the SBHs without defects are quite strongly pinned, with...

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Published in: ACS Applied Materials & Interfaces
ISSN: 1944-8244 1944-8252
Published: 2015
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URI: https://cronfa.swan.ac.uk/Record/cronfa32122
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first_indexed 2017-02-27T14:06:09Z
last_indexed 2021-09-25T02:48:04Z
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spelling 2021-09-24T14:44:52.7027376 v2 32122 2017-02-27 3D Behavior of Schottky Barriers of 2D Transition-Metal Dichalcogenides 2c285ab01f88f7ecb25a3aacabee52ea 0000-0003-2656-0340 Yuzheng Guo Yuzheng Guo true false 2017-02-27 GENG The transition metal dichalcogenides (TMDs) are two-dimensional layered solids with van der Waals bonding between layers. We calculate their Schottky barrier heights (SBHs) using supercell models and density functional theory. It is found that the SBHs without defects are quite strongly pinned, with a pinning factor S of about S = 0.3, a similar value for both top and edge contact geometries. This arises because there is direct bonding between the contact metal atoms and the TMD chalcogen atoms, for both top and edge contact geometries, despite the weak interlayer bonding in the isolated materials. The Schottky barriers largely follow the metal induced gap state (MIGS) model, like those of three-dimensional semiconductors, despite the bonding in the TMDs being largely constrained within the layers. The pinning energies are found to be lower in the gap for edge contact geometries than for top contact geometries, which might be used to obtain p-type contacts on MoS2. Journal Article ACS Applied Materials & Interfaces 7 46 25709 25715 1944-8244 1944-8252 2 11 2015 2015-11-02 10.1021/acsami.5b06897 COLLEGE NANME General Engineering COLLEGE CODE GENG Swansea University 2021-09-24T14:44:52.7027376 2017-02-27T10:30:23.7212690 Faculty of Science and Engineering School of Aerospace, Civil, Electrical, General and Mechanical Engineering - General Engineering Yuzheng Guo 0000-0003-2656-0340 1 Dameng Liu 2 John Robertson 3
title 3D Behavior of Schottky Barriers of 2D Transition-Metal Dichalcogenides
spellingShingle 3D Behavior of Schottky Barriers of 2D Transition-Metal Dichalcogenides
Yuzheng Guo
title_short 3D Behavior of Schottky Barriers of 2D Transition-Metal Dichalcogenides
title_full 3D Behavior of Schottky Barriers of 2D Transition-Metal Dichalcogenides
title_fullStr 3D Behavior of Schottky Barriers of 2D Transition-Metal Dichalcogenides
title_full_unstemmed 3D Behavior of Schottky Barriers of 2D Transition-Metal Dichalcogenides
title_sort 3D Behavior of Schottky Barriers of 2D Transition-Metal Dichalcogenides
author_id_str_mv 2c285ab01f88f7ecb25a3aacabee52ea
author_id_fullname_str_mv 2c285ab01f88f7ecb25a3aacabee52ea_***_Yuzheng Guo
author Yuzheng Guo
author2 Yuzheng Guo
Dameng Liu
John Robertson
format Journal article
container_title ACS Applied Materials & Interfaces
container_volume 7
container_issue 46
container_start_page 25709
publishDate 2015
institution Swansea University
issn 1944-8244
1944-8252
doi_str_mv 10.1021/acsami.5b06897
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 0
active_str 0
description The transition metal dichalcogenides (TMDs) are two-dimensional layered solids with van der Waals bonding between layers. We calculate their Schottky barrier heights (SBHs) using supercell models and density functional theory. It is found that the SBHs without defects are quite strongly pinned, with a pinning factor S of about S = 0.3, a similar value for both top and edge contact geometries. This arises because there is direct bonding between the contact metal atoms and the TMD chalcogen atoms, for both top and edge contact geometries, despite the weak interlayer bonding in the isolated materials. The Schottky barriers largely follow the metal induced gap state (MIGS) model, like those of three-dimensional semiconductors, despite the bonding in the TMDs being largely constrained within the layers. The pinning energies are found to be lower in the gap for edge contact geometries than for top contact geometries, which might be used to obtain p-type contacts on MoS2.
published_date 2015-11-02T03:39:19Z
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score 11.037603

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