Designing barrier-free metal/MoS2 contacts through electrene insertion.

Transition-metal dichalcogenides (TMDCs), including MoS2, have great potential in electronics applications. However, achieving low-resistance metal contacts is a challenge that impacts their performance in nanodevices due to strong Fermi-level pinning and the presence of a tunnelling barrier. As a solution, we explore a strategy of inserting monolayers of alkaline-earth sub-pnictide electrenes with a general formula of [M2X]+e- (M = Ca, Sr, Ba; X = N, P, As, Sb) between the TMDC and the metal. These electrenes possess two-dimensional sheets of charge on their surfaces that can be readily donated when interfaced with a TMDC semiconductor, thereby lowering its conduction band below the Fermi level and eliminating the Schottky and tunnelling barriers. In this work, density-functional theory (DFT) calculations were performed for metal/electrene/MoS2 heterojunctions for all stable M2X electrenes and both Au and Cu metals. To identify the material combinations that provide the most effective Ohmic contact, the charge transfer, band structure, and electrostatic potential were computed. Linear correlations were found between the charge donated to the MoS2 and both the electrene surface charge and work function. Overall, Ca2N appears to be the most promising electrene for achieving an Ohmic metal/MoS2 contact due to its high surface charge density.

Terahertz linear/non-linear anomalous Hall conductivity of moiré TMD hetero-nanoribbons as topological valleytronics materials.

Twisted moiré van der Waals heterostructures hold promise to provide a robust quantum simulation platform for strongly correlated materials and realize elusive states of matter such as topological states in the laboratory. We demonstrated that the moiré bands of twisted transition metal dichalcogenide (TMD) hetero-nanoribbons exhibit non-trivial topological order due to the tendency of valence and conduction band states in K valleys to form giant band gaps when spin-orbit coupling (SOC) is taken into account. Among the features of twisted WS[Formula: see text]/MoS[Formula: see text] and WSe[Formula: see text]/MoSe[Formula: see text], we found that the heavy fermions associated with the topological flat bands and the presence of strongly correlated states, enhance anomalous Hall conductivity (AHC) away from the magic angle. By band analysis, we showed that the topmost conduction bands from the ± K-valleys are perfectly flat and carry a spin/valley Chern number. Moreover, we showed that the non-linear anomalous Hall effect in moiré TMD hetero-nanoribbons can be used to manipulate terahertz (THz) radiation. Our findings establish twisted heterostructures of group-VI TMD nanoribbons as a tunable platform for engineering topological valley quantum phases and THz non-linear Hall conductivity.

Periodic trends in the structural, electronic, and transport properties of electrenes.

Two-dimensional layered electrides are a class of atomically thin materials in which the anion is an excess electron rather than a negatively charged ion. These excess electrons form delocalized sheets of charge surrounding each layer of the material. A well-known example is Ca2N; its identification and characterization has triggered an avalanche of studies aimed at broadening applications of electrides. Ca2N is only one member of the M2X family of materials, with M being an alkaline-earth metal and X belonging to the pnictogen group, which can be exfoliated to form single- or few-layer electrenes. The goal of this study is to systematically investigate the monolayer and bilayer properties for this family of materials. Density-functional calculations reveal linear relationships between surface and interstitial charges, work functions, exfoliation energies, and Ewald energies. Using the Landauer formalism, informed by rigorous electron-phonon scattering calculations, we also investigate the electronic transport characteristics of the monolayer and bilayer electrenes. Our findings indicate that the nitrogen-based electrenes (Ca2N, Sr2N, and Ba2N) are more conductive than their counterparts involving heavier pnictogens. The results of this study highlight underlying periodic trends in electrene properties that can help identify which materials would be best suited for particular applications.