arXiv subjects

Mark A. Ratner

Publications and source records attributed to Mark A. Ratner.

45 records · Page 3Linked to original sources

arXiv2004

Inelastic electron tunneling spectroscopy in molecular junctions: Peaks and dips

We study inelastic electron tunneling through a molecular junction using the non-equilibrium Green function (NEGF) formalism. The effect of the mutual influence between the phonon and the electron subsystems on the electron tunneling process is considered within a general self-consistent scheme. Results of this calculation are compared to those obtained from the simpler Born approximation and the simplest perturbation theory approaches, and some shortcomings of the latter are pointed out. The self-consistent calculation allows also for evaluating other related quantities such as the power loss during electron conduction. Regarding the inelastic spectrum, two types of inelastic contributions are discussed. Features associated with real and virtual energy transfer to phonons are usually observed in the second derivative of the current I with respect to the voltage when plotted against the latter. Signatures of resonant tunneling driven by an intermediate molecular ion appear as peaks in the first derivative d(current)/d(voltage) and may show phonon sidebands. The dependence of the observed vibrationally induced lineshapes on the junction characteristics, and the linewidth associated with these features are also discussed.

cond-mat.mes-hall↗

arXiv2004

Scaling analysis of Schottky barriers at metal-embedded semiconducting carbon nanotube interfaces

We present an atomistic self-consistent tight-binding study of the electronic and transport properties of metal-semiconducting carbon nanotube interfaces as a function of the nanotube channel length when the end of the nanotube wire is buried inside the electrodes. We show that the lineup of the nanotube band structure relative to the metal Fermi-level depends strongly on the metal work function but weakly on the details of the interface. We analyze the length-dependent transport characteristics, which predicts a transition from tunneling to thermally-activated transport with increasing nanotube channel length.

cond-mat.mes-hall↗

arXiv2003

Schottky barriers at metal-finite semiconducting carbon nanotube interfaces

Electronic properties of metal-finite semiconducting carbon nanotube interfaces are studied as a function of the nanotube length using a self-consistent tight-binding theory. We find that the shape of the potential barrier depends on the long-range tail of the charge transfer, leading to an injection barrier thickness comparable to half of the nanotube length until the nanotube reaches the bulk limit. The conductance of the nanotube junction shows a transition from tunneling to thermally-activated transport with increasing nanotube length.

cond-mat.mes-hall↗

arXiv2003

Microscopic theory of single-electron tunneling through molecular-assembled metallic nanoparticles

We present a microscopic theory of single-electron tunneling through metallic nanoparticles connected to the electrodes through molecular bridges. It combines the theory of electron transport through molecular junctions with the description of the charging dynamics on the nanoparticles. We apply the theory to study single-electron tunneling through a gold nanoparticle connected to the gold electrodes through two representative benzene-based molecules. We calculate the background charge on the nanoparticle induced by the charge transfer between the nanoparticle and linker molecules, the capacitance and resistance of molecular junction using a first-principles based Non-Equilibrium Green's Function theory. We demonstrate the variety of transport characteristics that can be achieved through ``engineering'' of the metal-molecule interaction.

cond-mat.mes-hall↗

arXiv2003

End group effect on electrical transport through individual molecules: A microscopic study

The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold electrodes through chemically different end groups. Using a first-principles based self-consistent matrix Green's function method, we find that depending on the end group, transport through the molecule can be mediated by either near-resonant-tunneling or off-resonant-tunneling and the conductance of the molecule varies over more than two orders of magnitude. Despite the symmetric device structure of all the molecules studied, the applied bias voltage can be dropped either equally between the two metal-molecule contacts or mostly across the source (electron-injecting) contact depending on the potential landscape across the molecular junction at equilibrium.

cond-mat.mes-hall↗

arXiv2003

Probability of anomalously large Bit-Error-Rate in long haul optical transmission

We consider a linear model of optical pulse transmission through fiber with birefringent disorder in the presence of amplifier noise. Both disorder and noise are assumed to be weak, i.e. the average bit-error rate (BER) is small. The probability of rare violent events leading to the values of BER much larger than its typical value is estimated. We show that the probability distribution has a long algebraic tail.

cond-mat.stat-mech↗

arXiv2003

Modeling Melting in Binary Systems

A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of crystalline local arrangements associated with two components of the alloy. Fluctuating characteristics of a cluster are the type and the space orientation of its crystalline arrangement. There are two different phase transitions in the model system, an orientation order-disorder transition representing melting, and a phase transition between phases differing in concentration of components. Depending on the parameters characterizing the interaction in the system, this last transition may take place both in the crystalline and in the amorphous (molten) phase. A special approximation is used to study the thermodynamics of the system. The calculated phase diagram describes, at least qualitatively, the most important features of a binary system.

cond-mat.stat-mech↗

arXiv2002

Inter-basin fluctuations in glass-forming liquids: short time and long time thermodynamic susceptibilities

Thermodynamic effects of local structure fluctuations in glassformers are analyzed in terms of energy basins and inter-basin hopping. Depending on the time-scale of measurement, one observes short-time thermodynamic properties related to a narrow set of basins, or equilibrium properties that include structural relaxation. The inter-basin hopping is manifested by the fluctuations of the pressure, internal energy, and other thermodynamic short time characteristics. Formulas relating the inter-basin fluctuations of pressure and internal energy to the differences between the long- and short-time susceptibilities are found. Based on obtained relations, we discuss the relative sensitivity of the structure to temperature and pressure.

cond-mat.stat-mech↗

arXiv2001

First-Principles Based Matrix-Green's Function Approach to Molecular Electronic Devices: General Formalism

Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A rigorous treatment of molecular electronic devices will require the inclusion of these effects in the context of an open system exchanging particle and energy with the external environment. This calls for combining the theory of quantum transport with the theory of electronic structure starting from the first-principles. We present a rigorous yet tractable matrix Green's function approach for studying transport in molecular electronic devices, based on the Non-Equilibrium Green's Function Formalism of quantum transport and the density-functional theory of electronic structure using local orbital basis sets. By separating the device rigorously into the molecular region and the contact region, we can take full advantage of the natural spatial locality associated with the metallic screening in the electrodes and focus on the physical processes in the finite molecular region. This not only opens up the possibility of using the existing well-established technique of molecular electronic structure theory in transport calculations with little change, but also allows us to use the language of qualitative molecular orbital theory to interpret and rationalize the results of the computation. For the device at equilibrium, our method provides an alternative approach for solving the molecular chemisorption problem. For the device out of equilibrium, we show that the calculation of elastic current transport through molecules, both conceptually and computationally, is no more difficult than solving the chemisorption problem.

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