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Hybrid band offset calculation for heterojunction interfaces between disparate semiconductors

Zhaofu Zhang, Yuzheng Guo Orcid Logo, Haichang Lu, Stewart J. Clark, John Robertson

Applied Physics Letters, Volume: 116, Issue: 13, Start page: 131602

Swansea University Author: Yuzheng Guo Orcid Logo

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DOI (Published version): 10.1063/1.5135376

Abstract

Accurate band offset calculations are challenging for heterojunction interfaces that consist of two very different host materials. For this, the key requirement is to have the correct bandgap of each material at the same time. A hybrid calculation scheme (HSE/-U scheme) is proposed to model the band...

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Published in: Applied Physics Letters
ISSN: 0003-6951 1077-3118
Published: AIP Publishing 2020
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URI: https://cronfa.swan.ac.uk/Record/cronfa53952
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first_indexed 2020-04-16T13:43:46Z
last_indexed 2020-05-15T13:07:20Z
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spelling 2020-05-15T11:40:17.8320007 v2 53952 2020-04-16 Hybrid band offset calculation for heterojunction interfaces between disparate semiconductors 2c285ab01f88f7ecb25a3aacabee52ea 0000-0003-2656-0340 Yuzheng Guo Yuzheng Guo true false 2020-04-16 GENG Accurate band offset calculations are challenging for heterojunction interfaces that consist of two very different host materials. For this, the key requirement is to have the correct bandgap of each material at the same time. A hybrid calculation scheme (HSE/-U scheme) is proposed to model the band offsets of such interfaces. Our HSE/-U method applies the hybrid functional for the whole interface supercell, but with an additional “reverse GGA+U” on the narrow gap semiconductor side, guaranteeing the correct bandgaps on both sides. Several supercell calculations of dielectric films including HfO2, ZrO2, Al2O3, TiO2, and GaN on an insulating phase VO2 are tested to verify it. All the studied oxides show the type-I band alignment with VO2, and the band edge line-up agrees well with the available experimental reports, supporting the reliability of the proposed hybrid calculation scheme. Journal Article Applied Physics Letters 116 13 131602 AIP Publishing 0003-6951 1077-3118 30 3 2020 2020-03-30 10.1063/1.5135376 COLLEGE NANME General Engineering COLLEGE CODE GENG Swansea University 2020-05-15T11:40:17.8320007 2020-04-16T09:00:29.0564167 Zhaofu Zhang 1 Yuzheng Guo 0000-0003-2656-0340 2 Haichang Lu 3 Stewart J. Clark 4 John Robertson 5 53952__17070__02cfcac59a9b42c6896dfa0bcac9523f.pdf 53952.pdf 2020-04-16T09:03:10.2699491 Output 1785348 application/pdf Version of Record true 2021-03-30T00:00:00.0000000 true eng
title Hybrid band offset calculation for heterojunction interfaces between disparate semiconductors
spellingShingle Hybrid band offset calculation for heterojunction interfaces between disparate semiconductors
Yuzheng Guo
title_short Hybrid band offset calculation for heterojunction interfaces between disparate semiconductors
title_full Hybrid band offset calculation for heterojunction interfaces between disparate semiconductors
title_fullStr Hybrid band offset calculation for heterojunction interfaces between disparate semiconductors
title_full_unstemmed Hybrid band offset calculation for heterojunction interfaces between disparate semiconductors
title_sort Hybrid band offset calculation for heterojunction interfaces between disparate semiconductors
author_id_str_mv 2c285ab01f88f7ecb25a3aacabee52ea
author_id_fullname_str_mv 2c285ab01f88f7ecb25a3aacabee52ea_***_Yuzheng Guo
author Yuzheng Guo
author2 Zhaofu Zhang
Yuzheng Guo
Haichang Lu
Stewart J. Clark
John Robertson
format Journal article
container_title Applied Physics Letters
container_volume 116
container_issue 13
container_start_page 131602
publishDate 2020
institution Swansea University
issn 0003-6951
1077-3118
doi_str_mv 10.1063/1.5135376
publisher AIP Publishing
document_store_str 1
active_str 0
description Accurate band offset calculations are challenging for heterojunction interfaces that consist of two very different host materials. For this, the key requirement is to have the correct bandgap of each material at the same time. A hybrid calculation scheme (HSE/-U scheme) is proposed to model the band offsets of such interfaces. Our HSE/-U method applies the hybrid functional for the whole interface supercell, but with an additional “reverse GGA+U” on the narrow gap semiconductor side, guaranteeing the correct bandgaps on both sides. Several supercell calculations of dielectric films including HfO2, ZrO2, Al2O3, TiO2, and GaN on an insulating phase VO2 are tested to verify it. All the studied oxides show the type-I band alignment with VO2, and the band edge line-up agrees well with the available experimental reports, supporting the reliability of the proposed hybrid calculation scheme.
published_date 2020-03-30T04:07:13Z
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score 11.036706

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