Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 53, Issue 11, Pages 3015-3018Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201309280
Keywords
2D materials; chalcogenides; noble metals; palladium; platinum
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Funding
- German Research Council (Deutsche Forschungsgemeinschaft) [HE 3543/18-1]
- European Commission [FP7-PEOPLE-2009-IAPP QUASINANO, GA 251149, FP7-PEOPLE-2012-ITN MoWSeS, GA 317451]
- ONRG (UK) [N62909-13-1-N222 ONR]
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The structure and electronic structure of layered noble-transition-metal dichalcogenides MX2 (M = Pt and Pd, and chalcogenides X = S, Se, and Te) have been investigated by periodic density functional theory (DFT) calculations. The MS2 monolayers are indirect band-gap semiconductors whereas the MSe2 and MTe2 analogues show significantly smaller band gap and can even become semimetallic or metallic materials. Under mechanical strain these MX2 materials become quasi-direct band-gap semiconductors. The mechanical-deformation and electron-transport properties of these materials indicate their potential application in flexible nanoelectronics.
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