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Stable, Single-Layer MX2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure
Abstract
Recent studies have revealed that single-layer transition-metal oxides and dichalcogenides (MX 2 ) might offer properties superior to those of graphene. So far, only very few MX 2 compounds have been synthesized as suspended single layers, and some of them have been exfoliated as thin sheets. Using first-principles structure optimization and phonon calculations based on density functional theory, we predict that, out of 88 different combinations of MX 2 compounds, several of them can be stable in free-standing, single-layer honeycomb-like structures. These materials have two-dimensional hexagonal lattices and have top-view appearances as if they consisted of either honeycombs or centered honeycombs. However, their bonding is different from that of graphene; they can be viewed as a positively charged plane of transition-metal atoms sandwiched between two planes of negatively charged oxygen or chalcogen atoms. Electron correlation in transition-metal oxides was treated by including Coulomb repulsion through LDA + U calculations. Our analysis of stability was extended to include in-plane stiffness, as well as ab initio, finite-temperature molecular dynamics calculations. Some of these single-layer structures are direct- or indirect-band-gap semiconductors, only one compound is half-metal, and the rest are either ferromagnetic or nonmagnetic metals. Because of their surface polarity, band gap, high in-plane stiffness, and suitability for functionalization by adatoms or vacancies, these single-layer structures can be utilized in a wide range of technological applications, especially as nanoscale coatings for surfaces contributing crucial functionalities. In particular, the manifold WX 2 heralds exceptional properties promising future nanoscale applications.
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Metadata
- Authors
- Ataca, C., Şahin, H., & Ciraci, S.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-04-16
- Volume
- 116
- Issue
- 16
- Pages
- 8983-8999
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2322662251
- Cited by
- 1,427
- References
- 83
- FWCI
- 36.49
- Type
- journal article
- Language
- en
- Open access
- closed
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