RESUMO
Different from conventional materials, structures with a negative Poisson's ratio (NPR) contract/expand laterally under a longitudinal compressive/tensile strain, usually exhibiting peculiar features. Through first-principles calculations, we investigate the electronic and transport properties of Pd9B16 molecules. Its Poisson's ratio is found to be negative under uniaxial strain along a specific direction. By contacting with Au nanowires, atomic Au chains and atomic C chain electrodes, two kinds of transitions for transmission states could be realized by the modulation of the strain and the contacting site, i.e., metallic-semiconducting transition and spin polarized-unpolarized transition. Further analysis shows that it is the suppression and shifting of density of states, caused by the strain or contacting electrodes, that trigger the transitions. Those findings combine NPR and spintronics at the single-molecule level, which may throw light on the development of nanoelectronic devices.
RESUMO
Unlike MoS2, single-layered Ag2S nanoribbons (Ag2SNRs) exhibit a nonmetal-shrouded and a zigzag-shaped buckling structure and possess two distinct edges, S- or Ag-terminated ones. By performing first principle calculations, the spin-dependent electron transport of Ag2SNRs in a ferromagnetic state has been investigated. It is found that the SS- and AgAg-terminated Ag2SNRs exhibit semi-metallic characteristics, but with opposite spin-polarized directions. And AgS-terminated ones show metallic characteristics, but with completely spin-unpolarized transmission. That is to say, all three states, i.e., spin up polarized, spin down polarized and spin unpolarized ones, could be achieved by modulating the edge geometry. Further analysis shows that, the spatial separation on edges of the energy states with different spins around EF is responsible for the switch in the three states. The system could operate as a dual spin-filter, and the direction of the spin polarization can be switched by the edge morphology. Furthermore, calculations show that such a phenomenon is robust to the width of the ribbon and strain, showing great application potential.
RESUMO
Breaking the symmetry in the out-of-plane direction in two-dimensional materials to trigger distinctive electronic properties has long been predicted. Inspired by the recent progress in the experimental synthesis of a sandwiched S-Mo-Se structure (Janus SMoSe) at the monolayer limit [Zhang et al., ACS Nano, 2017, 11, 8192-8198], we investigate the transport and electronic structure of two-faced XMoY monolayers (X, Y = O, S, Se and Te) through first-principles calculations. It is found that all the monolayers are semiconductors except OMoTe, which is metallic. Interestingly, the "parents" of OMoTe (MoO2 and MoTe2) are both semiconductors. Further analysis shows that it is the out-of-plane asymmetry-induced strain that results in the metal-semiconductor transition between Janus OMoTe and its parents. By increasing the ratio of O atoms in one face of MoTe2, a progressive decreasing trend of the bandgap, as well as the transition to metallic, is found. In addition, a transition from the direct band gap semiconductor to the indirect one is also observed in the process. This could be used as an effective way to precisely control electronic structures, e.g., the bandgap. Different from other methods, this method uses the intrinsic features of the material, which can persist without the need of additional equipment. Moreover, such a modulating method is expected to be extended to many other transition-metal chalcogenides, showing great application potential.
