TY - JOUR
T1 - Two dimensional materials beyond MoS2
T2 - Noble-transition-metal dichalcogenides
AU - Mirõ, Pere
AU - Ghorbani-Asl, Mahdi
AU - Heine, Thomas
PY - 2014/3/10
Y1 - 2014/3/10
N2 - 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.
AB - 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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U2 - 10.1002/anie.201309280
DO - 10.1002/anie.201309280
M3 - Article
AN - SCOPUS:84896777223
VL - 53
SP - 3015
EP - 3018
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
SN - 1433-7851
IS - 11
ER -