Two-dimensional square ternary Cu2MX4 (M = Mo, W; X = S, Se) monolayers and nanoribbons predicted from density functional theory

Handle URI:
http://hdl.handle.net/10754/552821
Title:
Two-dimensional square ternary Cu2MX4 (M = Mo, W; X = S, Se) monolayers and nanoribbons predicted from density functional theory
Authors:
Gan, Liyong; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Two-dimensional (2D) materials often adopt a hexagonal lattice. We report on a class of 2D materials, Cu2MX4 (M = Mo, W; X = S, Se), that has a square lattice. Up to three monolayers, the systems are kinetically stable. All of them are semiconductors with band gaps from 2.03 to 2.48 eV. Specifically, the states giving rise to the valence band maximum are confined to the Cu and X atoms, while those giving rise to the conduction band minimum are confined to the M atoms, suggesting that spontaneous charge separation occurs. The semiconductive nature makes the materials promising for transistors, optoelectronics, and solar energy conversion. Moreover, the ferromagnetism on the edges of square Cu2MX4 nanoribbons opens applications in spintronics.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Two-dimensional square ternary Cu 2 MX 4 ( M = Mo, W; X = S, Se) monolayers and nanoribbons predicted from density functional theory 2014, 89 (12) Physical Review B
Publisher:
American Physical Society (APS)
Journal:
Physical Review B
Issue Date:
19-Mar-2014
DOI:
10.1103/PhysRevB.89.125423
Type:
Article
ISSN:
1098-0121; 1550-235X
Additional Links:
http://link.aps.org/doi/10.1103/PhysRevB.89.125423
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorGan, Liyongen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-05-14T08:33:01Zen
dc.date.available2015-05-14T08:33:01Zen
dc.date.issued2014-03-19en
dc.identifier.citationTwo-dimensional square ternary Cu 2 MX 4 ( M = Mo, W; X = S, Se) monolayers and nanoribbons predicted from density functional theory 2014, 89 (12) Physical Review Ben
dc.identifier.issn1098-0121en
dc.identifier.issn1550-235Xen
dc.identifier.doi10.1103/PhysRevB.89.125423en
dc.identifier.urihttp://hdl.handle.net/10754/552821en
dc.description.abstractTwo-dimensional (2D) materials often adopt a hexagonal lattice. We report on a class of 2D materials, Cu2MX4 (M = Mo, W; X = S, Se), that has a square lattice. Up to three monolayers, the systems are kinetically stable. All of them are semiconductors with band gaps from 2.03 to 2.48 eV. Specifically, the states giving rise to the valence band maximum are confined to the Cu and X atoms, while those giving rise to the conduction band minimum are confined to the M atoms, suggesting that spontaneous charge separation occurs. The semiconductive nature makes the materials promising for transistors, optoelectronics, and solar energy conversion. Moreover, the ferromagnetism on the edges of square Cu2MX4 nanoribbons opens applications in spintronics.en
dc.publisherAmerican Physical Society (APS)en
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.89.125423en
dc.rightsArchived with thanks to Physical Review Ben
dc.titleTwo-dimensional square ternary Cu2MX4 (M = Mo, W; X = S, Se) monolayers and nanoribbons predicted from density functional theoryen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalPhysical Review Ben
dc.eprint.versionPublisher's Version/PDFen
kaust.authorGan, Liyongen
kaust.authorSchwingenschlögl, Udoen
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