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Structure inversion asymmetry enhanced electronic structure and electrical transport in 2D A3SnO (A = Ca, Sr, and Ba) anti-perovskite monolayers
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Computational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad, 38040, Pakistan.ORCID iD: 0000-0002-8318-214x
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-4526-4144
Computational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad, 38040, Pakistan; Department of Energy Conversion and Storage, Technical University of Denmark, 2800, Kgs. Lyngby, Denmark.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Department of Physics, Khalifa University of Science and Technology, Abu Dhabi, 127788, United Arab Emirates.ORCID iD: 0000-0001-6659-9771
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2023 (English)In: Nano Reseach, ISSN 1998-0124, E-ISSN 1998-0000, Vol. 16, no 1, p. 1779-1791Article in journal (Refereed) Published
Abstract [en]

Anti-perovskites A3SnO (A = Ca, Sr, and Ba) are an important class of materials due to the emergence of Dirac cones and tiny mass gaps in their band structures originating from an intricate interplay of crystal symmetry, spin-orbit coupling, and band overlap. This provides an exciting playground for modulating their electronic properties in the two-dimensional (2D) limit. Herein, we employ first-principles density functional theory (DFT) calculations by combining dispersion-corrected SCAN + rVV10 and mBJ functionals for a comprehensive side-by-side comparison of the structural, thermodynamic, dynamical, mechanical, electronic, and thermoelectric properties of bulk and monolayer (one unit cell thick) A3SnO anti-perovskites. Our results show that 2D monolayers derived from bulk A3SnO anti-perovskites are structurally and energetically stable. Moreover, Rashba-type splitting in the electronic structure of Ca3SnO and Sr3SnO monolayers is observed owing to strong spin-orbit coupling and inversion asymmetry. On the other hand, monolayer Ba3SnO exhibits Dirac cone at the high-symmetry Γ point due to the domination of band overlap. Based on the predicted electronic transport properties, it is shown that inversion asymmetry plays an essential character such that the monolayers Ca3SnO and Sr3SnO outperform thermoelectric performance of their bulk counterparts.

Place, publisher, year, edition, pages
Springer Nature, 2023. Vol. 16, no 1, p. 1779-1791
Keywords [en]
electrical transport, anti-perovskites, low-dimensional materials, electronic structure, mechanical properties
National Category
Materials Chemistry Atom and Molecular Physics and Optics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-92203DOI: 10.1007/s12274-022-4637-3ISI: 000824315800001Scopus ID: 2-s2.0-85134331945OAI: oai:DiVA.org:ltu-92203DiVA, id: diva2:1683889
Funder
Knut and Alice Wallenberg FoundationThe Kempe FoundationsSwedish Research Council, 2018-05973
Note

Validerad;2023;Nivå 2;2023-04-20 (hanlid)

Available from: 2022-07-19 Created: 2022-07-19 Last updated: 2025-10-21Bibliographically approved

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Alay-e-Abbas, Syed MuhammadAbbas, GhulamSajjad, MuhammadLarsson, J. Andreas

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