Thickness-dependent topological phase transition and Rashba-like preformed topological surface states of α-Sn(001) thin films on InSb(001)

Chen, K. H. M.; Lin, Kuan-Sen; Lien, Shang Wei; Huang, S. W.; Cheng, C. K.; Lin, Hsiu-Li; Hsu, Chia‐Hung; Chang, Tay Rong; Hong, Minghui; Kiseleva, T. Yu.

doi:10.1103/physrevb.105.075109

Cited by 9 publications

(12 citation statements)

References 50 publications

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“…As shown in Ref. [59], PBE+U(BO) reproduces the correct band ordering of α-Sn with the band inversion at the Γ point, in agreement with other studies using DFT+U [27,28].…”

Section: B Computational Detailssupporting

confidence: 87%

Section: Introductionmentioning

confidence: 99%

“…Conversely, tensile strain has been reported to induce a transition to a topological insulator. CdTe [25] and α-Sn [12,28] have been epitaxially grown on InSb. Depositing Sn on InSb often leads to growth of epitaxially matched α-Sn, although β-Sn may appear under some conditions [39].…”

Section: Introductionmentioning

confidence: 99%

“…DFT simulations of strained α-Sn on InSb have been conducted with a small number of layers of both materials [26,62]. The DFT+U approach has reproduced the effects of strain and compared well with experimental data [28,60,62].…”

Section: Introductionmentioning

confidence: 99%

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

Jardine¹,

Dardzinski²,

Yu³

et al. 2023

Preprint

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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 6, 180 (2020)]. 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, 5, 2100033 (2022)] 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 tri-layer 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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“…As shown in Ref. [59], PBE+U(BO) reproduces the correct band ordering of α-Sn with the band inversion at the Γ point, in agreement with other studies using DFT+U [27,28].…”

Section: B Computational Detailssupporting

confidence: 87%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

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

Jardine¹,

Dardzinski²,

Yu³

et al. 2023

Preprint

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show abstract

“…Much experimental work, such as growth and ARPES studies, has been undertaken on α-Sn. Previously, α-Sn has been found to possess a topologically trivial band inversion, with SOC inducing a second band inversion and a topological surface state (TSS). , The effect of strain on the topological properties of α-Sn has also been studied. ,− In-plane compressive strain has been reported to make α-Sn a topological Dirac-semimetal and induce a second TSS to appear . Conversely, tensile strain has been reported to induce a transition to a topological insulator.…”

Section: Introductionmentioning

confidence: 99%

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

Jardine

Dardzinski

et al. 2023

ACS Appl. Mater. Interfaces

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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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3D topological semimetal phases of strained α-Sn on insulating substrate

Polaczyński,

Krizman,

Kazakov

et al. 2024

Materials Today

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Thickness-dependent topological phase transition and Rashba-like preformed topological surface states of α-Sn(001) thin films on InSb(001)

Cited by 9 publications

References 50 publications

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

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

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

3D topological semimetal phases of strained α-Sn on insulating substrate

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