Interference effects in phtalocyanine controlled by H-H tautomerization: a potential two-terminal unimolecular electronic switch

We investigate the electrical transport properties of two hydrogen tautomer configurations of phthalocyanine (H2Pc) connected to cumulene and gold leads. Hydrogen tautomerization affects the electronic state of H2Pc by switching the character of molecular orbitals with the same symmetry close to the Fermi level. The near degeneracy between the HOMO and HOMO-1 leads to pronounced interference effects, causing a large change in current for the two tautomer configuratons, especially in the low-bias regime. Two types of planar junctions are considered: cumulene-H2Pc-cumulene and gold-H2Pc-gold. Both demonstrate prominent difference in molecular conductance between ON and OFF states. In addition, junctions with gold leads show pronounced negative differential resistance (NDR) at high bias voltage, as well as weak NDR at intermediate bias.Comment: 10 pages, 7 figures, accepted for publication in Physical Review

Cumulene Molecular Wire Conductance from First Principles

We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S2-cumulene-S2:Au(111) molecular wire junctions with realistic contacts. The transport properties are calculated using full self-consistent ab initio NEGF-DFT methods under external bias. The conductance of the cumulene wires shows oscillatory behavior depending on the number of carbon atoms (double bonds). Among all conjugated oligomers, we find that cumulene wires with odd number of carbon atoms yield the highest conductance with metallic-like ballistic transport behavior. The reason is the high density of states in broad LUMO levels spanning the Fermi level of the electrodes. The transmission spectrum and the conductance depend only weakly on applied bias, and the IVC is nearly linear over a bias region from +1 to -1 V. Cumulene wires are therefore potential candidates for metallic connections in nanoelectronic applications.Comment: Accepted in Phys. Rev. B; 5 pages and 6 figure

Mechano-switching devices from carbon wire-carbon nanotube junctions

Well-known conductive molecular wires, like cumulene or polyyne, provide a model for interconnecting molecular electronics circuit. In the recent experiment, the appearance of carbon wire bridging two-dimensional electrodes - graphene sheets - was observed [PRL 102, 205501 (2009)], thus demonstrating a mechanical way of producing the cumulene. In this work, we study the structure and conductance properties of the carbon wire suspended between carbon nanotubes (CNTs) of different chiralities (zigzag and armchair), and corresponding conductance variation upon stretching. We find the geometrical structure of the carbon wire bridging CNTs similar to the experimentally observed structures in the carbon wire obtained between graphene electrodes. We show a capability to modulate the conductance by changing bridging sites between the carbon wire and CNTs without breaking the wire. Observed current modulation via cumulene wire stretching/elongation together with CNT junction stability makes it a promising candidate for mechano-switching device for molecular nanoelectronics.Comment: 8 pages, 8 figure

Topological Line Defects around Graphene Nanopores for DNA Sequencing

Topological line defects in graphene represent an ideal way to produce highly controlled structures with reduced dimensionality that can be used in electronic devices. In this work we propose using extended line defects in graphene to improve nucleobase selectivity in nanopore-based DNA sequencing devices. We use a combination of QM/MM and non-equilibrium Green's functions methods to investigate the conductance modulation, fully accounting for solvent effects. By sampling over a large number of different orientations generated from molecular dynamics simulations, we theoretically demonstrate that distinguishing between the four nucleobases using line defects in a graphene-based electronic device appears possible. The changes in conductance are associated with transport across specific molecular states near the Fermi level and their coupling to the pore. Through the application of a specifically tuned gate voltage, such a device would be able to discriminate the four types of nucleobases more reliably than that of graphene sensors without topological line defects.Comment: 6 figures and 6 page

Search for alternative magnetic tunnel junctions based on all-Heusler stacks

By imposing the constraints of structural compatibility, stability and a large tunneling magneto-resistance, we have identified the Fe$_3$Al/BiF$_3$/Fe$_3$Al stack as a possible alternative to the well-established FeCoB/MgO/FeCoB in the search for a novel materials platform for high-performance magnetic tunnel junctions. Various geometries of the Fe$_3$Al/BiF$_3$/Fe$_3$Al structure have been analyzed, demonstrating that a barrier of less than 2~nm yields a tunneling magneto-resistance in excess of 25,000~\% at low bias, without the need for the electrodes to be half-metallic. Importantly, the presence of a significant spin gap in Fe$_3$Al for states with $\Delta_1$ symmetry along the stack direction makes the TMR very resilient to high voltages

Transverse Electronic Transport through DNA Nucleotides with Functionalized Graphene Electrodes

Graphene nanogaps and nanopores show potential for the purpose of electrical DNA sequencing, in particular because single-base resolution appears to be readily achievable. Here, we evaluated from first principles the advantages of a nanogap setup with functionalized graphene edges. To this end, we employed density functional theory and the non-equilibrium Green's function method to investigate the transverse conductance properties of the four nucleotides occurring in DNA when located between the opposing functionalized graphene electrodes. In particular, we determined the electrical tunneling current variation as a function of the applied bias and the associated differential conductance at a voltage which appears suitable to distinguish between the four nucleotides. Intriguingly, we observe for one of the nucleotides a negative differential resistance effect.Comment: 19 pages, 7 figure

DNA nucleotide-specific modulation of \mu A transverse edge currents through a metallic graphene nanoribbon with a nanopore

We propose two-terminal devices for DNA sequencing which consist of a metallic graphene nanoribbon with zigzag edges (ZGNR) and a nanopore in its interior through which the DNA molecule is translocated. Using the nonequilibrium Green functions combined with density functional theory, we demonstrate that each of the four DNA nucleotides inserted into the nanopore, whose edge carbon atoms are passivated by either hydrogen or nitrogen, will lead to a unique change in the device conductance. Unlike other recent biosensors based on transverse electronic transport through DNA nucleotides, which utilize small (of the order of pA) tunneling current across a nanogap or a nanopore yielding a poor signal-to-noise ratio, our device concept relies on the fact that in ZGNRs local current density is peaked around the edges so that drilling a nanopore away from the edges will not diminish the conductance. Inserting a DNA nucleotide into the nanopore affects the charge density in the surrounding area, thereby modulating edge conduction currents whose magnitude is of the order of \mu A at bias voltage ~ 0.1 V. The proposed biosensor is not limited to ZGNRs and it could be realized with other nanowires supporting transverse edge currents, such as chiral GNRs or wires made of two-dimensional topological insulators.Comment: 6 pages, 6 figures, PDFLaTe

Механизмы формоизменения клиновидных двойников в локально-деформируемых ионноимплантированных монокристаллах висмута

Изучено влияние имплантации ионов бора, азота, углерода, аргона, циркония и тантала энергией 25 кэВ, дозой 10 17 ион/см 2 на закономерности искривления, ветвления и зарождения вдали от отпечатка индентора клиновидных двойников в монокристаллах висмута. Рассмотрены механизмы формоизменения клиновидных двойниковых ламелей. Предложен механизм зарождения дислокационных стопоров и источников двойникующих дислокаций в ходе ионной имплантации кристаллов. Рассмотрено взаимодействие нанодвойников, сформировавшихся при ионной имплантации, с двойниками, образующимися при локальном деформировании поверхности.The influence of implantation of boron, nitrogen, carbon, argon, zirconium and tantalum ions of energy of 25 keV, dose of 10 17 ion/cm 2 on the mechanism of distortion, branching and origination far from indentation of wedge-shaped twins in monocrystals of bismuth have been studied The mechanisms of lamella wedge-shaped twin deformation are considered. A mechanism is proposed for origination of dislocation stop and the sources of twinning dislocation in the process of crystal ion implantation. The interaction of nano-twins formed at ion implantation with the twins formed at local deformation of the surface is considered

Single molecule detection with graphene and other two-dimensional materials: nanopores and beyond

Supramolecular & Biomaterials Chemistr