Two Dimensional Materials Beyond MoS2: Noble‐Transition‐Metal Dichalcogenides

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.