First-Principles Assessment of CdTe as a Tunnel Barrier at the α-Sn/InSb Interface

Jardine, Malcolm J. A.; Dardzinski, Derek; Yu, Maituo; Purkayastha, Amrita; Chen, An-Hsi; Chang, Yu-Hao; Engel, Aaron; Strocov, Vladimir N.; Hocevar, Moïra; Palmstro̷m, Chris; Frolov, Sergey M.; Marom, Noa

doi:10.1021/acsami.3c00323

Title: First-Principles Assessment of CdTe as a Tunnel Barrier at the α-Sn/InSb Interface

Journal Article · Mon Mar 20 00:00:00 EDT 2023 · ACS Applied Materials and Interfaces

DOI:https://doi.org/10.1021/acsami.3c00323· OSTI ID:1962446

^[1]; Dardzinski, Derek ^[2];

^[2]; Purkayastha, Amrita ^[1]; Chen, An-Hsi ^[1]; Chang, Yu-Hao ^[3];

^[3];

^[4];

^[1];

^[5]; Frolov, Sergey M. ^[1];

^[6]

Department of Physics and Astronomy, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States
Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States
Université Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, Grenoble 38000, France
Materials Department, University of California-Santa Barbara, Santa Barbara, California 93106, United States
Université Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, Grenoble 38000, France, Paul Scherrer Institut, Swiss Light Source, Villigen PSI CH-5232, Switzerland
Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States, Department of Electrical and Computer Engineering, University of California-Santa Barbara, Santa Barbara, California 93106, United States, Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States

Majorana zero modes, with prospective applications in topological quantum computing, are expected to arise in superconductor/ semiconductor interfaces, such as β-Sn and InSb. However, proximity to the superconductor may also adversely affect the semiconductor’s local properties. A tunnel barrier inserted at the interface could resolve this issue. We assess the wide band gap semiconductor, CdTe, as a candidate material to mediate the coupling at the lattice-matched interface between α-Sn and InSb. To this end, we use density functional theory (DFT) with Hubbard U corrections, whose values are machine-learned via Bayesian optimization (BO) [npj Computational Materials 2020, 6, 180]. The results of DFT+U(BO) are validated against angle resolved photoemission spectroscopy (ARPES) experiments for α-Sn and CdTe. For CdTe, the z-unfolding method [Advanced Quantum Technologies 2022, 5, 2100033] is used to resolve the contributions of different k_z values to the ARPES. We then study the band offsets and the penetration depth of metal-induced gap states (MIGS) in bilayer interfaces of InSb/α-Sn, InSb/CdTe, and CdTe/α-Sn, as well as in trilayer interfaces of InSb/CdTe/α-Sn with increasing thickness of CdTe. We find that 16 atomic layers (3.5 nm) of CdTe can serve as a tunnel barrier, effectively shielding the InSb from MIGS from the α-Sn. This may guide the choice of dimensions of the CdTe barrier to mediate the coupling in semiconductor–superconductor devices in future Majorana zero modes experiments.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); National Institutes of Health (NIH)

Grant/Contract Number:: SC-0019274; SC0019274; AC02-05CH11231; OISE-1743717; S10OD028483

OSTI ID:: 1962446

Alternate ID(s):: OSTI ID: 1967334

Journal Information:: ACS Applied Materials and Interfaces, Journal Name: ACS Applied Materials and Interfaces Vol. 15 Journal Issue: 12; ISSN 1944-8244

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
density functional theory
electronic structure
angle resolved photoemission spectroscopy
metal−semiconductor interface
tunnel barrier
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CdTe
Sn

Title: First-Principles Assessment of CdTe as a Tunnel Barrier at the α-Sn/InSb Interface

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