Hybrid band offset calculation for heterojunction interfaces between disparate semiconductors

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

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
• Public URL: https://durham-repository.worktribe.com/output/1272991