The dynamic process of a nucleophilic addition reaction has been investigated in graphene-molecule single-molecule junctions.

Recent advancements in spin‐orbit torque (SOT) technology in two‐dimensional van der Waals (2D vdW) materials have not only pushed spintronic devices to their atomic limits but have also unveiled unconventional torques and novel spin‐switching mechanisms. The vast diversity of SOT observed in numerous 2D vdW materials necessitates a screening strategy to identify optimal materials for torque device performance. However, such a strategy has yet to be established. To address this critical issue, a combination of density functional theory and non‐equilibrium Green's function is employed to calculate the SOT in various 2D vdW bilayer heterostructures. This leads to the discovery of three high SOT systems: WTe₂/CrSe₂, MoTe₂/VS₂, and NbSe₂/CrSe₂. Furthermore, a figure of merit that allows for rapid and efficient estimation of SOT is proposed, enabling high‐throughput screening of optimal materials and devices for SOT applications in the future.

Short wavelength ultraviolet (UV-C) light deactivates DNA of any germs, including multiresistive bacteria and viruses like COVID-19. Two-dimensional (2D) material-based UV-C light emitting diodes can potentially be integrated into arbitrary surfaces to allow for shadow-free surface disinfection. In this work, we perform a series of first-principles calculations to identify the core components of ultrathin LEDs based on hexagonal boron nitride (hBN). The electrons and holes are predicted to be confined in multiple quantum wells (MQWs) by combining hBN layers with different stacking orders. Various p- and n-doping candidates for hBN are assessed, and the relative p- and n-type metal contacts with low Schottky barrier heights are identified. The findings are summarized in a concrete UV-C LED structure proposal.

A topological phase transition in high-temperature superconductor FeTe1−xSex, occurring at a critical range of Se concentration x, underlies their intrinsic topological superconductivity and emergence of Majorana states within vortices. However, how Se concentration and distribution determine the electronic states, particularly the presence or absence of Majorana states, in FeTe1−xSex remains unclear. In this study, we combine density functional theory calculations with pz–dxz/yz-based analysis and Wannier-based Hamiltonian analysis to systematically explore the electronic structures of diverse FeTe1−xSex compositions. Our investigation reveals a nonlinear variation of the spin–orbit coupling (SOC) gap between pz and dxz/yz bands in response to the Se concentration x, with the maximum gap occurring at x = 0.5. The pz–pz and dx2−y2–pz interactions are found to be critical for pd band inversion. Furthermore, the distribution of Se significantly modulates the SOC gap, thereby influencing the emergence of Majorana states within local vortices.

A topological transition in high-temperature superconductors FeTe1-xSex, occurring at a critical range of Se concentration x, underlies their intrinsic topological superconductivity and emergence of Majorana states within vortices. Nonetheless, the influence of Se concentration and distribution on the electronic states in FeTe1-xSex remains unclear, particularly concerning their relationship with the presence or absence of Majorana states. In this study, we combine density functional theory (DFT) calculations, pz-dxz/yz-based and Wannier-based Hamiltonian analysis to systematically explore the electronic structures of diverse FeTe1-xSex compositions. Our investigation reveals a nonlinear variation of the spin-orbit coupling (SOC) gap between pz and dxz/yz bands in response to x, with the maximum gap occurring at x = 0.5. The pz-pz and dx2-y2-pz interactions are found to be critical for pd band inversion. Furthermore, we ascertain that the distribution of Se significantly modulates the SOC gap, thereby influencing the presence or absence of Majorana states within local vortices.