Structure inversion asymmetry enhanced electronic structure and electrical transport in 2D A3SnO (A = Ca, Sr, and Ba) anti-perovskite monolayers

Alay-e-Abbas, Syed Muhammad, 1983- (author): Luleå tekniska universitet,Materialvetenskap,Computational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad, 38040, Pakistan

Zulfiqar, Waqas (author): 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

Sajjad, Muhammad (author): Luleå tekniska universitet,Materialvetenskap,Department of Physics, Khalifa University of Science and Technology, Abu Dhabi, 127788, United Arab Emirates

Singh, Nirpendra (author): Department of Physics, Khalifa University of Science and Technology, Abu Dhabi, 127788, United Arab Emirates; Center for Catalysis and Separation (CeCaS), Khalifa University of Science and Technology, Abu Dhabi, 127788, United Arab Emirates

(creator_code:org_t)

2022-07-12
2023
English.
In: Nano Reseach. - : Springer Nature. - 1998-0124 .- 1998-0000. ; 16:1, s. 1779-1791

Related links:: https://doi.org/10.1...; show more...; https://ltu.diva-por... (primary) (Raw object); https://urn.kb.se/re...; https://doi.org/10.1...; show less...

Abstract Subject headings

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.

NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)

By the author/editor: Alay-e-Abbas, Sy ...; Abbas, Ghulam; Zulfiqar, Waqas; Sajjad, Muhammad; Singh, Nirpendra; Larsson, J. Andr ...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Materials Chemis ...

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Atom and Molecul ...

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