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Hybrid band offset calculation for heterojunction interfaces between disparate semiconductors

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

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Authors

Zhaofu Zhang

Yuzheng Guo

Haichang Lu

John Robertson



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 offsets of such interfaces. Our HSE/-U method applies the hybrid functional for the whole interface supercell, but with an additional “reverse GGAþU” 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

Citation

Zhang, Z., Guo, Y., Lu, H., Clark, S. J., & Robertson, J. (2020). Hybrid band offset calculation for heterojunction interfaces between disparate semiconductors. Applied Physics Letters, 116(13), Article 131602. https://doi.org/10.1063/1.5135376

Journal Article Type Article
Acceptance Date Mar 13, 2020
Online Publication Date Mar 30, 2020
Publication Date Mar 30, 2020
Deposit Date Apr 15, 2020
Publicly Available Date Mar 30, 2021
Journal Applied Physics Letters
Print ISSN 0003-6951
Electronic ISSN 1077-3118
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 116
Issue 13
Article Number 131602
DOI https://doi.org/10.1063/1.5135376

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Copyright Statement
© 2020 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Zhang, Zhaofu, Guo, Yuzheng, Lu, Haichang, Clark, Stewart J. & Robertson, John (2020). Hybrid band offset calculation for heterojunction interfaces between disparate semiconductors. Applied Physics Letters 116(13): 131602 and may be found at https://doi.org/10.1063/1.5135376





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