Two-dimensional square ternary Cu2MX4 (M = Mo, W; X = S, Se) monolayers and nanoribbons predicted from density functional theory
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/552821
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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.
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 B
PublisherAmerican Physical Society (APS)
JournalPhysical Review B