Two dimensional materials beyond MoS2: Noble-transition-metal dichalcogenides

Pere Mirõ, Mahdi Ghorbani-Asl, Thomas Heine

Research output: Contribution to journalArticlepeer-review

192 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)3015-3018
Number of pages4
JournalAngewandte Chemie - International Edition
Issue number11
Publication statusPublished - 2014 Mar 10

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)


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