Two-Dimensional Noble Metal Chalcogenides in the Frustrated Snub-Square Lattice.

[en] We study two-dimensional noble metal chalcogenides, with compositions {Cu, Ag, Au}2{S, Se, Te}, crystallizing in a snub-square lattice. This is a semiregular two-dimensional tesselation formed by triangles and squares that exhibits geometrical frustration. We use for comparison a square lattice, from which the snub-square tiling can be derived by a simple rotation of the squares. The monolayer snub-square chalcogenides are very close to thermodynamic stability, with the most stable system (Ag2Se) a mere 7 meV/atom above the convex hull of stability. All compounds studied in the square and snub-square lattice are semiconductors, with band gaps ranging from 0.1 to more than 2.5 eV. Excitonic effects are strong, with an exciton binding energy of around 0.3 eV. We propose the Cu (001) surface as a possible substrate to synthesize Cu2Se, although many other metal and semiconducting surfaces can be found with very good lattice matching.

Disciplines :

Physics

Author, co-author :

Wang, Hai-Chen ; Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, D-06099 Halle, Germany

Huran, Ahmad W ; Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, D-06099 Halle, Germany

Marques, Miguel A L ; Research Center Future Energy Materials and Systems of the University Alliance Ruhr, Faculty of Mechanical Engineering, Ruhr University Bochum, Universitätsstraße 150, D-44801 Bochum, Germany

NALABOTHULA, Muralidhar ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)

WIRTZ, Ludger ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)

Romestan, Zachary; Department of Physics, West Virginia University, Morgantown, West Virginia 26506, United States

ROMERO, Aldo Humberto ; University of Luxembourg ; Department of Physics, West Virginia University, Morgantown, West Virginia 26506, United States

External co-authors :

yes

Language :

English

Title :

Two-Dimensional Noble Metal Chalcogenides in the Frustrated Snub-Square Lattice.

Publication date :

October 2023

Journal title :

Journal of Physical Chemistry Letters

eISSN :

1948-7185

Publisher :

American Chemical Society (ACS), United States

Volume :

Issue :

Pages :

9969 - 9977

Peer reviewed :

Peer Reviewed verified by ORBi

Additional URL :

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.3c02131

FnR Project :

FNR15627293 - Magneto-optical Properties Of 2d Materials, 2021 (04/01/2022-30/05/2023) - Ludger Wirtz

Funders :

Bundesministerium für Bildung und Forschung
Fonds National de la Recherche Luxembourg
West Virginia University
West Virginia Higher Education Policy Commission
National Science Foundation
Paderborn Center for Parallel Computing
Texas Advances Computer Center

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since 20 November 2023

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