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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
Keywords
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:nbn:se:ltu:diva-92203 (URN)10.1007/s12274-022-4637-3 (DOI)000824315800001 ()2-s2.0-85134331945 (Scopus ID)
Funder
Knut and Alice Wallenberg FoundationThe Kempe FoundationsSwedish Research Council, 2018-05973
Note
Validerad;2023;Nivå 2;2023-04-20 (hanlid)
2022-07-192022-07-192023-09-05Bibliographically approved