Two Dimensional Materials Beyond MoS2: Noble‐Transition‐Metal Dichalcogenides |
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| Authors: | Dr. Pere Miró Mahdi Ghorbani‐Asl Prof. Dr. Thomas Heine |
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| Affiliation: | School of Engineering and Science, Jacobs University Bremen, 28759 Bremen (Germany) |
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| Abstract: | 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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| Keywords: | 2D materials chalcogenides noble metals palladium platinum |
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