Theoretical investigation of electronic transport in functionalized 2D transition metal dichalcogenides (Trans2DTMD)

European Union

Status: finished project

Metallic transition metal dichalcogenide (TMD) monolayers are promising ultrathin materials which have the potential to complete the range of graphene-related materials by offering tunable metallic
phases with strong spin-orbit coupling. Many of them can be achieved by small structural deformations and doping of Group 6 TMDs and thus could thus be used as electrode materials within a single monolayer, resulting in a very low contact resistance. Experimental study of metallic TMDs is difficult as these phases are often metastable or rely on very subtle structural modifications.
Thus, a careful theoretical investigation is imperative before complex experimental studies should be pursued.
This consortium will investigate metallic TMD structures, including intrinsically metallic phases,
metastable metallic phases, and external factors to trigger semiconductor-metal transitions such as
doping, defects and strain. Special attention will be given to spin-orbit splitting and ways to control them.


The objectives of the proposed research are all connected to theoretical investigations of two­‐
dimensional novel materials and the possibility to functionalize them for subsequent use in technologically relevant devices.


Universiteit Antwerpen (UA)-Belgium-François Peeters
Jacobs University Bremen (JacobsUni)-Germany-Thomas Heine
Universiteit Twente (UT)-Netherlands-Paul J.Kelly
Technische Universität Dresden-Germany-Gotthard Seifert
Universidad del País Vasco (UPV)-Spain and Max Planck institute for the Structure and Dynamics of
Matter-Hamburg-Germany-Angel Rubio

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