School of Engineering and Science, Jacobs University Bremen, 28759 Bremen (Germany).
Angew Chem Int Ed Engl. 2014 Mar 10;53(11):3015-8. doi: 10.1002/anie.201309280. Epub 2014 Feb 19.
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.
通过周期性密度泛函理论（DFT）计算，研究了层状贵金属二卤代物 MX2（M=Pt 和 Pd，卤代物 X=S、Se 和 Te）的结构和电子结构。MS2 单层是间接带隙半导体，而 MSe2 和 MTe2 类似物的带隙明显较小，甚至可能变成半金属或金属材料。在机械应变下，这些 MX2 材料成为准直接带隙半导体。这些材料的机械变形和电子输运性质表明它们在柔性纳米电子学中有潜在的应用。
