Reducing the contact resistance is one of the major challenges in developing transistors based on two-dimensional materials. In this study, we perform first-principles quantum-transport calculations by adopting a novel type of partially sulfur-replaced edge contact metal/WSX/WS₂ in order to lower the Schottky barrier height and in turn reduce the contact resistance. Here, the sulfur replacements produce a segment of the metamaterial WSX (X = P, As, F, and Cl), using group V or halogen atoms to substitute sulfur atoms on one side of a WS₂ monolayer. We further compare the effects of such sulfur replacements on the interface metallization and bonding. Such WSX-buffered contacts exhibit contact resistances as low as 142 and 173 Ω·μm for the p-type Pt/WSP/WS₂ and n-type Ti/WSCl/WS₂ edge contacts, respectively. Moreover, ab initio molecular dynamics is employed to observe a stable standalone WSX monolayer at room temperature.

2D field-effect transistors (FETs) fabricated with transition metal dichalcogenide (TMD) materials are a potential replacement for the silicon-based CMOS. However, the lack of advancement in p-type contact is also a key factor hindering TMD-based CMOS applications. The less investigated path towards improving electrical characteristics based on contact geometries with low contact resistance (R_C) has also been established. Moreover, finding contact metals to reduce the R_C is indeed one of the significant challenges in achieving the above goal. Our research provides the first comparative analysis of the three contact configurations for a WSe₂ monolayer with different noble metals (Rh, Ru, and Pd) by employing ab initio density functional theory (DFT) and non-equilibrium Green’s function (NEGF) methods. From the perspective of the contact topologies, the R_C and minimum subthreshold slope (SS_MIN) of all the conventional edge contacts are outperformed by the novel non-van der Waals (vdW) sandwich contacts. These non-vdW sandwich contacts reveal that their R_C values are below 50 Ω∙μm, attributed to the narrow Schottky barrier widths (SBWs) and low Schottky barrier heights (SBHs). Not only are the R_C values dramatically reduced by such novel contacts, but the SS_MIN values are lower than 68 mV/dec. The new proposal offers the lowest R_C and SS_MIN, irrespective of the contact metals. Further considering the metal leads, the WSe₂/Rh FETs based on the non-vdW sandwich contacts show a meager R_C value of 33 Ω∙μm and an exceptional SS_MIN of 63 mV/dec. The two calculated results present the smallest-ever values reported in our study, indicating that the non-vdW sandwich contacts with Rh leads can attain the best-case scenario. In contrast, the symmetric convex edge contacts with Pd leads cause the worst-case degradation, yielding an R_C value of 213 Ω∙μm and an SS_MIN value of 95 mV/dec. While all the WSe₂/Ru FETs exhibit medium performances, the minimal shift in the transfer curves is interestingly advantageous to the circuit operation. Conclusively, the low-R_C performances and the desirable SS_MIN values are a combination of the contact geometries and metal leads. This innovation, achieved through noble metal leads in conjunction with the novel contact configurations, paves the way for a TMD-based CMOS with ultra-low R_C and rapid switching speeds.

Realizing n- and p-type transition metal dichalcogenide (TMD)-based field-effect transistors for nanoscale complementary metal oxide semiconductor (CMOS) applications remains challenging owing to undesirable contact resistance. Quantumtransport calculations were performed by replacing single-sided Se atoms of TMD near the interface with As or Br atoms to further improve the contact resistance. Here, partial selenium replacement produced a novel interface with a segment of metamaterial MoSeX (Pt/MoSeX/MoSe₂; X = As, Br). Such stable metamaterials exhibit semi-metallicity, and the contact resistance can be thus lowered. Our findings provide insights into the potential of MoSe₂-based nano-CMOS logic devices.

For a resistance random access memory whose insulating matrix is based on transition metal oxides, the underlying microscopic mechanism of its conductive filaments is crucial yet challenging to understand. In this paper, our first-principles calculations predict that titanium oxide prefers its anatase phase over rutile either with or without aluminum doping. We report that an oxygen vacancy in the anatase titanium oxide is stable in its neutral charge state when free of an external field, while it is unstable in the singly and doubly charged states. By calculating the dissociation energy of a single vacancy from a conductive filament, we also study the filament rupture that is modeled by an array of oxygen vacancies, with or without a nearby aluminum dopant. We find that for the dopants at a specific site, the conductive filaments tend to disconnect, which, in turn, enhances the endurance of a non-filamentary resistance random access memory.