Two Dimensional Materials Beyond MoS2 : Noble-Transition-Metal Dichalcogenides
Two Dimensional Materials Beyond MoS2 : Noble-Transition-Metal Dichalcogenides
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DOI：
10.1002/anie.201309280
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发表时间：
2014-03-10
影响因子：
16.6
通讯作者：
Heine, Thomas
中科院分区：
文献类型：
--
作者：
Miro, Pere;Ghorbani-Asl, Mahdi;Heine, Thomas
通过周期密度泛函理论 (DFT) 计算研究了层状贵过渡金属二硫属化物 MX2（M = Pt 和 Pd，硫属化物 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 类似物显示出明显更小的带隙，甚至可以成为半金属或金属材料。在机械应变下，这些 MX2 材料变成准直接带隙半导体。这些材料的机械变形和电子传输特性表明它们在柔性纳米电子学中的潜在应用。
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.