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The high contact resistance of transition metal dichalcogenide (TMD) -based devices is receiving considerable attention due to its limitation on electronic performance. The mechanism of Fermi level (EF) pinning, which causes the high contact resistance, is not thoroughly understood to date. In this study, the metal (Ni and Ag)/Mo-TMDs surfaces and interfaces are characterized by X-ray photoelectron spectroscopy, atomic force microscopy, scanning tunneling microscopy and spectroscopy, and density functional theory systematically. Ni and Ag form covalent and van der Waals (vdW) interfaces on Mo-TMDs, respectively. Imperfections are detected on Mo-TMDs, which leads to electronic and spatial variations. Gap states appear after the adsorption of single, and two metal atoms on Mo-TMDs. The combination of the interface reaction type (covalent or vdW), the imperfection variability of the TMD materials, and the gap states induced by contact metals with different weights are concluded to be the origins of EF pinning. 

Tungsten transition metal dichalcogenides (W-TMDs) are intriguing due to their properties and potential for application in next-generation electronic devices. However, strong Fermi level (EF) pinning manifests at the metal/W-TMD interfaces, which could tremendously restrain the carrier injection into the channel. In this work, we illustrate the origins of EF pinning for Ni and Ag contacts on W-TMDs by considering interface chemistry, band alignment, impurities, and imperfections of W-TMDs, contact metal adsorption mechanism, and the resultant electronic structure. We conclude that the origins of EF pinning at a covalent contact metal/W-TMD interface, such as Ni/W-TMDs, can be attributed to defects, impurities, and interface reaction products. In contrast, for a van der Waals contact metal/TMD system such as Ag/W-TMDs, the primary factor responsible for EF pinning is the electronic modification of the TMDs resulting from the defects and impurities with the minor impact of metal-induced gap states. The potential strategies for carefully engineering the metal deposition approach are also discussed. This work unveils the origins of EF pinning at metal/TMD interfaces experimentally and theoretically and provides guidance on further enhancing and improving the device performance. 

Abstract Solid state quantum defects are promising candidates for scalable quantum information systems which can be seamlessly integrated with the conventional semiconductor electronic devices within the 3D monolithically integrated hybrid classical-quantum devices. Diamond nitrogen-vacancy (NV) center defects are the representative examples, but the controlled positioning of an NV center within bulk diamond is an outstanding challenge. Furthermore, quantum defect properties may not be easily tuned for bulk crystalline quantum defects. In comparison, 2D semiconductors, such as transition metal dichalcogenides (TMDs), are promising solid platform to host a quantum defect with tunable properties and a possibility of position control. Here, we computationally discover a promising defect family for spin qubit realization in 2D TMDs. The defects consist of transition metal atoms substituted at chalcogen sites with desirable spin-triplet ground state, zero-field splitting in the tens of GHz, and strong zero-phonon coupling to optical transitions in the highly desirable telecom band.