First-Principles Assessment of ZnTe and CdSe as Prospective Tunnel Barriers at the InAs/Al Interface

Jardine, Malcolm J. A.; Dardzinski, Derek; Cai, Zefeng; Strocov, Vladimir N.; Hocevar, Moïra; Palmstrøm, Christopher J.; Frolov, Sergey M.; Marom, Noa

doi:10.1021/acsami.4c17957

Title: First-Principles Assessment of ZnTe and CdSe as Prospective Tunnel Barriers at the InAs/Al Interface

Journal Article · 11 January 2025 · ACS Applied Materials and Interfaces

DOI: https://doi.org/10.1021/acsami.4c17957 · OSTI ID:2499811

^[1]; Dardzinski, Derek ^[1];

^[1];

^[2];

^[3];

^[4]; Frolov, Sergey M. ^[5];

^[1]

Carnegie Mellon University, Pittsburgh, PA (United States)
Paul Scherrer Institut, Villigen PSI (Switzerland)
Univ. Grenoble Alpes, CNRS (France)
University of California-Santa Barbara, CA (United States)
University of Pittsburgh, Pittsburgh, PA (United States)

Majorana zero modes are predicted to emerge in semiconductor/ superconductor interfaces, such as InAs/Al. Majorana modes could be utilized for fault tolerant topological qubits. However, their realization is hindered by materials challenges. The coupling between the superconductor and the semiconductor may be too strong for Majorana modes to emerge, due to effective doping of the semiconductor by the metallic contact. This could be mediated by adding a tunnel barrier of controlled thickness. We use density functional theory (DFT) with Hubbard U corrections, whose values are machine-learned via Bayesian optimization (BO), to assess ZnTe and CdSe as prospective tunnel barriers for the InAs/Al interface. The results of DFT +U(BO) for ZnTe are validated by comparison to angle resolved photoemission spectroscopy (ARPES). We then study bilayer interfaces of the three semiconductors with each other and with Al, as well as trilayer interfaces with a varying number of ZnTe or CdSe layers inserted between InAs and Al. We find that 16 atomic layers of either material completely insulate the InAs from metal induced gap states (MIGS). However, ZnTe and CdSe differ significantly in their band alignment, such that ZnTe forms an effective barrier for electrons, whereas CdSe forms a barrier for holes. Because of Fermi level pinning in the conduction band at the interface, only electron transport is relevant for InAs-based Majorana devices. Therefore, ZnTe is the better choice. Based on the results of our simulations, we suggest conducting experiments with ZnTe barriers in the thickness range of 6–18 atomic layers.

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Research Organization:: Carnegie Mellon University, Pittsburgh, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; SC0019274

OSTI ID:: 2499811

Journal Information:: ACS Applied Materials and Interfaces, Journal Name: ACS Applied Materials and Interfaces Journal Issue: 3 Vol. 17; ISSN 1944-8244

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Band offsets, Schottky barrier heights, and their effects on electronic devices Robertson, John Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 31, Issue 5 https://doi.org/10.1116/1.4818426	journal	September 2013
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CdTe and ZnTe metal interface formation and Fermi-level pinning Wahi, A. K.; Carey, G. P.; Chiang, T. T. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 7, Issue 2 https://doi.org/10.1116/1.576209	journal	March 1989
Band bending at Al, In, Ag, and Pt interfaces with CdTe and ZnTe (110) Wahi, A. K.; Miyano, K.; Carey, G. P. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 8, Issue 3 https://doi.org/10.1116/1.576784	journal	May 1990
Measurement of the CdSe/ZnTe valence band offset by x-ray photoelectron spectroscopy Yu, E. T.; Phillips, M. C.; McCaldin, J. O. Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures Processing, Measurement, and Phenomena, Vol. 9, Issue 4 https://doi.org/10.1116/1.585726	journal	July 1991
Interfacial atomic structure and band offsets at semiconductor heterojunctions Dandrea, R. G.; Duke, C. B.; Zunger, Alex Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures Processing, Measurement, and Phenomena, Vol. 10, Issue 4 https://doi.org/10.1116/1.586234	journal	July 1992
Interfacial atomic composition and Schottky barrier heights at the Al/GaAs(001) interface Dandrea, R. G. Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 11, Issue 4 https://doi.org/10.1116/1.586968	journal	July 1993
Barrier heights of real Schottky contacts explained by metal-induced gap states and lateral inhomogeneities Mönch, Winfried Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 17, Issue 4 https://doi.org/10.1116/1.590839	journal	January 1999
From NiSi2 experiments to density functional theory calculations: How the Schottky barrier mystery was solved Tung, Raymond T. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 39, Issue 2 https://doi.org/10.1116/6.0000689	journal	February 2021
Signatures of Majorana Fermions in Hybrid Superconductor-Semiconductor Nanowire Devices Mourik, V.; Zuo, K.; Frolov, S. M. Science, Vol. 336, Issue 6084 https://doi.org/10.1126/science.1222360	journal	April 2012
Parity-preserving and magnetic field–resilient superconductivity in InSb nanowires with Sn shells Pendharkar, M.; Zhang, B.; Wu, H. Science, Vol. 372, Issue 6541 https://doi.org/10.1126/science.aba5211	journal	April 2021
Integrating micromagnets and hybrid nanowires for topological quantum computing Jardine, Malcolm; Stenger, John; Jiang, Yifan SciPost Physics, Vol. 11, Issue 5 https://doi.org/10.21468/scipostphys.11.5.090	journal	January 2021
Ab initio study of Proximity-Induced Superconductivity in PbTe/Pb heterostructures Reho, R.; Botello-Méndez, A. R.; Zanolli, Zeila arXiv https://doi.org/10.48550/arXiv.2412.01749	preprint	January 2024

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Al
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ZnTe
cadmium selenide
density functional theory
electrical conductivity
electronic structure
indium arsenide
interfaces
layers
metal−semiconductor interface
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