BDT between Au leads Víctor García Suárez. Outline 1) Experiment 2) Previous calculations 3) Electronic and transport properties 4) Other experiments.

Slides:



Advertisements
Similar presentations
Computational Nanoelectronics A. A. Farajian Institute for Materials Research, Tohoku University, Sendai , Japan In collaboration with K. Esfarjani,
Advertisements

Take-home postcard. Basis set: Atomic orbitals s p d f SIESTA: Strictly localized (zero beyond cut-off radius)
Control of transport through Fano resonances in molecular wires T. A. Papadopoulos, I. M. Grace and C. J. Lambert Department of Physics, Lancaster University,
Pseudopotentials and Basis Sets
Interfacing Molecules to Electronic Materials.
A. Pecchia, A. Di Carlo Dip. Ingegneria Elettronica, Università Roma “Tor Vergata”, Italy A. Gagliardi, Th. Niehaus, Th. Frauenheim Dep. Of Theoretical.
Huckel I-V 3.0: A Self-consistent Model for Molecular Transport with Improved Electrostatics Ferdows Zahid School of Electrical and Computer Engineering.
Dynamics of Vibrational Excitation in the C 60 - Single Molecule Transistor Aniruddha Chakraborty Department of Inorganic and Physical Chemistry Indian.
1 Molecular electronics: a new challenge for O(N) methods Roi Baer and Daniel Neuhauser (UCLA) Institute of Chemistry and Lise Meitner Center for Quantum.
Title Transport Through Single Molecules: Resonant Transmission, Rectification, Spin Filtering, and Tunneling Magnetoresistance Harold U. Baranger, Duke.
Transport Calculations with TranSIESTA
Magnetic Tunnel Junctions. Transfer Hamiltonian Tunneling Magnetoresistance.
Superconducting transport  Superconducting model Hamiltonians:  Nambu formalism  Current through a N/S junction  Supercurrent in an atomic contact.
Magnetoresistance of tunnel junctions based on the ferromagnetic semiconductor GaMnAs UNITE MIXTE DE PHYSIQUE associée à l’UNIVERSITE PARIS SUD R. Mattana,
Influence of gases on the formation of atomic gold wires By using a Mechanically Controlled Break Junction (MCBJ) at 4.2 K it is possible to form atomic.
An STM Measures I(r) Tunneling is one of the simplest quantum mechanical process A Laser STM for Molecules Tunneling has transformed surface science. Scanning.
Conductance of a Single Conjugated Polymer as a Continuous Function of Its Length Lafferentz et al, Science Florent Martin, EE235, 05/03/09.
Ab Initio Total-Energy Calculations for Extremely Large Systems: Application to the Takayanagi Reconstruction of Si(111) Phys. Rev. Lett., Vol. 68, Number.
Theory of vibrationally inelastic electron transport through molecular bridges Martin Čížek Charles University Prague Michael Thoss, Wolfgang Domcke Technical.
Relaziation of an ultrahigh magnetic field on a nanoscale S. T. Chui Univ. of Delaware
Fig 10: I-V characteristics of Au/PDNC/Al/Au junction. This shows that the molecule has rectification towards the positive bias. Current (A) M I A M I.
FUNDAMENTALS The quantum-mechanical many-electron problem and Density Functional Theory Emilio Artacho Department of Earth Sciences University of Cambridge.
Introduction to run Siesta
Hydrazine Adsorption Conformations on metal surfaces
Towards Single Molecule Electronics
A method to rapidly predict the injection rate in Dye Sensitized Solar Cells Daniel R. Jones and Alessandro Troisi PG Symposium 2009.
Molecular electronics by the Numbers
A primer on Smeagol Víctor García Suárez.
Introduction to input & output files
Precision control of single molecule electrical junctions Iain Grace & Colin Lambert.
1 Li Xiao and Lichang Wang Department of Chemistry & Biochemistry Southern Illinois University Carbondale The Structure Effect of Pt Clusters on the Vibrational.
Step 3. Molecular junction between Au electrodes Current-Voltage (I-V) Characteristics Periodic QM (DFT) with surface Green’s function formalism Au I V.
Atomic-scale Engeered Spins at a Surface
Do molecular rectifiers exist? Fatemeh Gholamrezaie June 2006 RuGRuG.
Introduction to run Siesta Javier Junquera Université de Liège.
Basic introduction to running Siesta Eduardo Anglada Siesta foundation-UAM-Nanotec
December 2, 2011Ph.D. Thesis Presentation First principles simulations of nanoelectronic devices Jesse Maassen (Supervisor : Prof. Hong Guo) Department.
How to run SIESTA Víctor García Suárez (thanks to J. Junquera and J. Ferrer)
Conductance of Single Molecular Junctions
Stefano Sanvito Computational Spintronics Group Physics Department, Trinity College Dublin CCTN’05, Göteborg 2005.
TEMPLATE DESIGN © SIMULATION OF RESONANT TUNNELING DIODES FOR NANOELECTRONIC APPLICATIONS Palla Pavankumar, Perumalla.
Simulation of transport in silicon devices at atomistic level Introduction Properties of homogeneous silicon Properties of pn junction Properties of MOSFET.
Institut für Theoretische Festkörperphysik (Universität Karlsruhe) and Universidad Autonoma de Madrid (Spain)
Effects of Si on the Vibrational and Thermal Properties of the Clathrates A 8 Ga 16 Si x Ge 30-x (A = Ba, Sr) For more details: See Emmanuel N. Nenghabi.
Figure Experimental setup of a mechanically controllable break- junction with (a) the flexible substrate, (b) the counter supports, (c) the notched.
Probing the conductance superposition law in single-molecule circuits with parallel paths H. Vazquez 1, R. Skouta 2, S. Schneebeli 2, M. Kamenetska 1,
Conduction and Transmittance in Molecular Devices A. Prociuk, Y. Chen, M. Shlomi, and B. D. Dunietz GF based Landauer Formalism 2,3 Computing lead GF 4,5.
Sicily, May (2008) Conduction properties of DNA molecular wires.
Rotational spectra of molecules in small Helium clusters: Probing superfluidity in finite systems F. Paesani and K.B. Whaley Department of Chemistry and.
Electrical Transport and Current-driven Dynamics in Molecular Junctions Chao-Cheng Kaun ( 關肇正 ) Research Center for Applied Sciences Academia Sinica July.
Computational Solid State Physics 計算物性学特論 第10回 10. Transport properties II: Ballistic transport.
APS -- March Meeting 2011 Graphene nanoelectronics from ab initio theory Jesse Maassen, Wei Ji and Hong Guo Department of Physics, McGill University, Montreal,
1 MC Group Regensburg Spin and Charge Transport in Carbon-based Molecular Devices Rafael Gutierrez Molecular Computing Group University of Regensburg Germany.
Molecular Dynamics Study of Ballistic Rearrangement of Surface Atoms During Ion Bombardment on Pd(001) Surface Sang-Pil Kim and Kwang-Ryeol Lee Computational.
F. Sacconi, M. Povolotskyi, A. Di Carlo, P. Lugli University of Rome “Tor Vergata”, Rome, Italy M. Städele Infineon Technologies AG, Munich, Germany Full-band.
Graphene-metal interface: an efficient spin and momentum filter
Graphene on Ir(111) surface: interplay between chemical bonding and van der Waals Predrag Lazić, Nicolae Atodiresei, Vasile Caciuc, Radovan Brako and Stefan.
Quantum Methods For Adsorption
Stability and magnetism of infinite atomic chains Jaime Ferrer.
Javier Junquera How to compute the projected density of states (PDOS)
Ballistic conductance calculation of atomic-scale nanowires of Au and Co Peter Bennett, Arizona State University, ECS State-of-the-art electron.
B a The crystal lattice of rubrene is orthorhombic:  =  =  = 90 0 and a = Å b = 7.18 Å c = Å Density = 1.26 g/cm 3 Z = 4 The space group.
C 60 - Single Molecule Transistor Aniruddha Chakraborty Indian Institute of Technology Mandi, Mandi , Himachal Pradesh, India.
1 Experimental characterization of simple single-molecule junctions.
1 Copenhagen University June 23 rd 2008 Ph.D. Defence Morten Stilling Ph.D. student Nano-Science Center/Atomistix.
Electron-Phonon Coupling in graphene Claudio Attaccalite Trieste 10/01/2009.
Spin transport at the atomic scale Alexandre Reily Rocha and Stefano Sanvito Computational Spintronics Group Physics Department, Trinity College Dublin,
Lecture 7 DFT Applications
Carbon Nanotube Diode Design
Masoud Aryanpour & Varun Rai
Presentation transcript:

BDT between Au leads Víctor García Suárez

Outline 1) Experiment 2) Previous calculations 3) Electronic and transport properties 4) Other experiments and simulations

1) Experiment

Experiment First transport measurement across a molecular junction Mechanicaly controllable break junction with gold molecules adsorbed on the gold wire surface Reed et al., Science 278, 252 (1997) I-V characteristics Conductance ~ G 0 (up to 0.1 G 0, Tsutsui et al. Appl. Phys. Lett. 89, (2006))

2) Previous calculations

First theoretical calculation BDT molecule connected to ideal electrodes Qualitative agreement between theory and experiment Current and conductace Di Ventra et al., Phys. Rev. Lett. 84, 979 (2000)

Full ab-initio calculation BDT molecule between Au(111) electrodes Zero bias and out of equlibrium Xue and Ratner, Phys. Rev. B 68, (2003) LUMO HOMO Transmission

Other calculations Other coupling configurations Results did not agree with experiments Stokbro et al., Computational Materials Science 27, 151 (2003) Delaney and Greer, Phys. Rev. Lett. 93, (2004) Transmission Correlated electron transport Quantitative agreement for the conductance but not for the I-V

3) Electronic and transport properties

First approximation to the transport properties - Two-level system Each level represents a sulphur level; both levels interact across the central part of the molecule SS Transmission obtained by changing the level coupling Match to the Ab-initio HOMO  

Smeagol results BDT between Au(001) leads SZ basis set; 9 atoms per lead; 93 atoms in total; slightlty stretched Transmission and density of states Phys. Rev. B 80, (2009)

Effect of stretching and I-V BDT between Au(001) under stretching and bias voltage Under strain the junction becomes asymmetric; qualitative I-V agreement Phys. Stat. Sol. 7, 2443 (2007) Effect of stretching Effect of bias

Example of calculation BDT between Au(001) leads with 9 atoms per slice ABAB stacking; coupling on the hollow position (square); distance of 1.9 Å from the surface; periodic boundary conditions along the perpendicular directions; 93 atoms in total

Leads calculation SystemName Au SystemLabel Au NumberOfAtoms 18 NumberOfSpecies 1 %block ChemicalSpeciesLabel 1 79 Au %endblock ChemicalSpeciesLabel %block PAO.Basis Au 1 n= %endblock PAO.Basis %block Ps.lmax Au 1 %endblock Ps.lmax LatticeConstant 1.00 Ang %block LatticeVectors %endblock LatticeVectors AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies Au Au 18 %endblock AtomicCoordinatesAndAtomicSpecies %block kgrid_Monkhorst_Pack %endblock kgrid_Monkhorst_Pack xc.functional GGA xc.authors PBE MeshCutoff 200. Ry MaxSCFIterations DM.MixingWeight 0.1 DM.NumberPulay 8 DM.MixSCF1 T DM.Tolerance 1.d-4 SolutionMethod diagon ElectronicTemperature 150 K SaveElectrostaticPotential T BuildSuperCell T InitTransport T BulkTransport T BulkLead LR DM.UseSaveDM T

Extended molecule calculation SystemName Au.em SystemLabel Au.em NumberOfAtoms 93 NumberOfSpecies 4 %block ChemicalSpeciesLabel 1 1 H 2 6 C 3 16 S 4 79 Au %endblock ChemicalSpeciesLabel PAO.EnergyShift 0.02 Ry %block PAO.BasisSizes H SZ C SZ S SZ %endblock PAO.BasisSizes %block PAO.Basis Au 1 n= %endblock PAO.Basis %block Ps.lmax Au 1 %endblock Ps.lmax LatticeConstant 1.00 Ang %block LatticeVectors %endblock LatticeVectors... EMTransport T BuildSuperCell T InitTransport T NEnergReal 500 NEnergImCircle 50 NEnergImLine 30 NPoles 10 VInitial 0.d0 eV VFinal 0.d0 eV NIVPoints 0 Delta 2.d-4 EnergLowestBound -8.d0 Ry NSlices 1 AtomLeftVCte 18 AtomRightVCte 76 TrCoefficients T NTransmPoints 800 InitTransmRange -10.5d0 eV FinalTransmRange -0.5d0 eV PeriodicTransp T UseLeadsGF F HartreeLeadsLeft -6.44d0 Ang HartreeLeadsRight 16.52d0 Ang HartreeLeadsBottom eV DM.UseSaveDM T

Dependence on the lateral size of the electrodes Size of the electrodes a a function of the number of atoms per layer: From 4 to 25 atoms per layer (Au 001)

Dependence on the basis set Type of basis set on the electrodes and molecule: From SZ in the molecule or leads to DZP in all atoms

Dependence on the number of lateral k-points Number of k-points along the perpendicular directions From the  point to 24 k-points

5) Other experiments and simulations

2D conductance histograms of OPE molecules Number of measurements as a function of length and conductance An elliptical zone that moves down as a function of length and another circular zone for very stretched configurations Wandlosky et al. Unpublished (yet)

Simulation of BDT with corrected levels (SAINT) BDT coupled with different atomic configurations and tilt angles Results that agree qualitatively and quantitatively with experiments BDT between Au(111) surfaces Rigid shift of levels

Conductance as a function of angle and coupling atom I Hollow and top configurations Hollow-hollow (not very probable)Hollow-top

Conductance as a function of angle and coupling atom II Top-top Conductance values Top configuration

Fin