Ab-initio transport simulations unveil the Schottky versus Tunneling barrier trade-off in metal-TMD contacts
Résumé
We investigate several options for metal contacts to monolayer 2D semiconductors with an in-house developed, ab-initio transport methodology. We identify an optimum separation between the metal and the semiconductor resulting in minimum contact resistance (RC). Such a minimum RC is fundamentally related to the trade-off between Schottky barrier height and tunneling barrier width. We examine quantitatively the effects of buffer layers and report, for the first time, ab-initio R calculations for the bismuth−MoS2 system, comprising the influence of the inelastic electron-phonon interaction. Finally, we investigate Au−WSe2 as a material system for a low RC -type contact.
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