Destructive quantum interference in electron transport through molecules provides an unconventional route for suppressing electric current. In this work we introduce "interference vectors" for each interference and use them to characterize the interference. An interference vector may be an orbital of the bare molecule, in which case the interference is very sensitive to perturbation. In contrast, an interference vector may be a combination of multiple molecular orbitals, leading to more robust interference that is likelier to be experimentally observable. Our characterization scheme quantifies these two possibilities through the degree of rotation and also assigns an order to each interference that describes the shape of the Landauer-Büttiker transmission function around the interference. Several examples are then presented, showcasing the generality of our theory and characterization scheme, which is not limited to specific classes of molecules or particular molecule-electrode coupling patterns.
Destructive quantum interference (QI) has been a source of interest as a new paradigm for molecular electronics as the electronic conductance is widely dependent on the occurrence or absence of destructive QI effects. In order to interpret experimentally observed transmission features, it is necessary to understand the effects of all components of the junction on electron transport. We perform non-equilibrium Green's function calculations within the framework of density functional theory to assess the structure-function relationship of transport through pyrene molecular junctions with distinct…
Recently, the twist angle between adjacent sheets of stacked van der Waals materials emerged as a new knob to engineer correlated states of matter in two-dimensional heterostructures in a controlled manner, giving rise to emergent phenomena such as superconductivity or correlated insulating states. Here,we use an ab initio based approach to characterize the electronic properties of twisted bilayer MoS2. We report that, in marked contrast to twisted bilayer graphene, slightly hole-doped MoS2 realizes a strongly asymmetric px-py Hubbard model on the honeycomb lattice, with two almost entirely di…
Destructive interference of second harmonic generation in AA stacked MoTe$_2$/WSe$_2$
Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Xiamen University（厦门大学化学化工学院）；Department of Applied Physics, Research Institute for Smart Energy, The Hong Kong Polytechnic University（香港理工大学应用物理系智能能源研究院）；Eastern Institute of Technology（宁波东方理工学院）；Hunan Key Laboratory of Nanophotonics and Devices, School of Physics and Electronics, Central South University（中南大学物理电子学院）；Institute of Microelectronics, Chinese Academy of Science（中国科学院微电子研究所）；School of Physical Sciences, University of Chinese Academy of Sciences（中国科学院大学物理科学学院）
We study the transport through a molecular junction exhibiting interference effects. We show that these effects can still be observed in the presence of molecular vibrations if Coulomb repulsion is taken into account. In the Kondo regime, the conductance of the junction can be changed by several orders of magnitude by tuning the levels of the molecule, or displacing a contact between two atoms, from nearly perfect destructive interference to values of the order of 2e 2 /h expected in Kondo systems. We also show that this large conductance change is robust for reasonable temperatures and voltag…
Graphene-based sensors are exceptionally sensitive with high carrier mobility and low intrinsic noise, and have been intensively investigated in the past decade. The detection of individual gas molecules has been reported, albeit the underlying sensing mechanism is not yet well understood. We focus on the adsorption of NO$_2$, H$_2$O, and NH$_3$ on a molecular junction with a pyrene core, which can be considered as a minimal graphene-like unit. We systematically investigate the chemiresistive response within the framework of density functional theory and non-equilibrium Green's functions. We h…
Topological Protection by Local Support Symmetry and Destructive Interference
Ajou University（亚洲大学）；Korea Advanced Institute of Science and Technology（韩国科学技术院）；Konkuk University（建国大学）；Hongik University（弘益大学）；Princeton University（普林斯顿大学）；Donostia International Physics Center（圣塞巴斯蒂安国际物理中心）；IKERBASQUE, Basque Foundation for Science（伊卡巴斯基奎，巴斯克科学基金会）
We study the role of electronic spin and valley symmetry in the quantum interference (QI) patterns of the transmission function in graphene quantum junctions. In particular, we link it to the position of the destructive QI anti-resonances. When the spin or valley symmetry is preserved, electrons with opposite spin or valley display the same interference pattern. On the other hand, when a symmetry is lifted the anti-resonances are split, with a consequent dramatic differentiation of the transport properties in the respective channel. We demonstrate rigorously this link in terms of the analytica…
Quantum interference can profoundly affect charge transport in single molecules, but experiments can usually measure only the conductance at the Fermi energy. Because in general the most pronounced features of the quantum interference are not located at the Fermi energy, it is highly desirable to probe charge transport in a broader energy range. Here by the method of electrochemical gating, we measure the conductance and map the transmission functions of single molecules at and around the Fermi energy, and study signatures associated with constructive and destructive interference. With the ele…
We present studies of the electron transport and circular currents induced by the bias voltage and the magnetic flux threading a ring of three quantum dots coupled with two electrodes. Quantum interference of electron waves passing through the states with opposite chirality plays a relevant role in transport, where one can observe Fano resonance with destructive interference. The quantum interference effect is quantitatively described by local bond currents and their correlation functions. Fluctuations of the transport current are characterized by the Lesovik formula for the shot noise, which …
Destructive quantum interference (DQI) and its effects on electron transport is studied in chemical molecules and finite physical lattices that can be described by a discrete Hamiltonian. Starting from a bipartite system whose conductance zeros are known to exist between any two points of a specially designated set, the interference set, we use the Dyson equation to develop a general algorithm of determining the zero conductance points in complex systems, which are not necessarily bipartite. We illustrate this procedure as it applies to the fulvene molecule. The stability of the conductance ze…
Electronic properties of kagome lattice have drawn great attention recently. In associate with flat-band induced by destructive interference and Dirac cone-type dispersion, abundant exotic phenomena have been theoretically discussed. The material realization of electronic kagome lattice is a crucial step towards comprehending kagome physics and achieving novel quantum phases. Here, combining angle-resolved photoemission spectroscopy, transport measurements and first-principle calculations, we expose a planar flat-band in paramagnetic YCr6Ge6 as a typical signature of electronic kagome lattice.…
