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Two Dimensional Materials Beyond MoS 2 : Noble‐Transition‐Metal Dichalcogenides
Author(s) -
Miró Pere,
GhorbaniAsl Mahdi,
Heine Thomas
Publication year - 2014
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201309280
Subject(s) - nanoelectronics , transition metal , semiconductor , monolayer , materials science , density functional theory , band gap , direct and indirect band gaps , noble metal , electronic band structure , electronic structure , condensed matter physics , nanotechnology , metal , computational chemistry , chemistry , optoelectronics , metallurgy , physics , catalysis , biochemistry
The structure and electronic structure of layered noble‐transition‐metal dichalcogenides MX 2 (M=Pt and Pd, and chalcogenides X=S, Se, and Te) have been investigated by periodic density functional theory (DFT) calculations. The MS 2 monolayers are indirect band‐gap semiconductors whereas the MSe 2 and MTe 2 analogues show significantly smaller band gap and can even become semimetallic or metallic materials. Under mechanical strain these MX 2 materials become quasi‐direct band‐gap semiconductors. The mechanical‐deformation and electron‐transport properties of these materials indicate their potential application in flexible nanoelectronics.