First-Principles Assessment of CdTe as a Tunnel Barrier at the α-Sn/InSb Interface
Abstract
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 kz 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.more »
- Authors:
-
[1];
[2];
[3];
[4];
[1];
[5];
[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
- Publication Date:
- Research Org.:
- Carnegie Mellon Univ., Pittsburgh, PA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); National Institutes of Health (NIH)
- OSTI Identifier:
- 1962446
- Alternate Identifier(s):
- OSTI ID: 1967334
- Grant/Contract Number:
- SC-0019274; SC0019274; AC02-05CH11231; OISE-1743717; S10OD028483
- Resource Type:
- Published Article
- Journal Name:
- ACS Applied Materials and Interfaces
- Additional Journal Information:
- Journal Name: ACS Applied Materials and Interfaces Journal Volume: 15 Journal Issue: 12; Journal ID: ISSN 1944-8244
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; density functional theory; electronic structure; angle resolved photoemission spectroscopy; metal−semiconductor interface; tunnel barrier; InSb; CdTe; Sn
Citation Formats
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., and Marom, Noa. First-Principles Assessment of CdTe as a Tunnel Barrier at the α-Sn/InSb Interface. United States: N. p., 2023.
Web. doi:10.1021/acsami.3c00323.
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. First-Principles Assessment of CdTe as a Tunnel Barrier at the α-Sn/InSb Interface. United States. https://doi.org/10.1021/acsami.3c00323
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., and Marom, Noa. Mon .
"First-Principles Assessment of CdTe as a Tunnel Barrier at the α-Sn/InSb Interface". United States. https://doi.org/10.1021/acsami.3c00323.
@article{osti_1962446,
title = {First-Principles Assessment of CdTe as a Tunnel Barrier at the α-Sn/InSb Interface},
author = {Jardine, Malcolm J. A. and Dardzinski, Derek and Yu, Maituo and Purkayastha, Amrita and Chen, An-Hsi and Chang, Yu-Hao and Engel, Aaron and Strocov, Vladimir N. and Hocevar, Moïra and Palmstro̷m, Chris and Frolov, Sergey M. and Marom, Noa},
abstractNote = {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 kz 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.},
doi = {10.1021/acsami.3c00323},
journal = {ACS Applied Materials and Interfaces},
number = 12,
volume = 15,
place = {United States},
year = {Mon Mar 20 00:00:00 EDT 2023},
month = {Mon Mar 20 00:00:00 EDT 2023}
}
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