In vitro degradability of mature and immature leaves of tropical forage legumes differing in condensed tannin and non-starch polysaccharide content and composition

A study was designed to examine the relationships between protein, condensed tannin and cell wall carbohydrate content and composition and the nutritional quality of seven tropical legumes (Desmodium ovalifolium, Flemingia macrophylla, Leucaena leucocephala, L pallida, L macrophylla, Calliandra calothyrsus and Clitotia fairchildiana). Among the legume species studied, D ovalifolium showed the lowest concentration of nitrogen, while L leucocephala showed the highest. Fibre (NDF) content was lowest in C calothyrsus, L Leucocephala and L pallida and highest in L macrophylla, which had no measurable condensed tannins. The highest tannin concentration was found in C calothyrsus. Total non-structural polysaccharides (NSP) varied among legumes species (lowest in C calothyrsus and highest in D ovalifolium), and glucose and uronic acids were the most abundant carbohydrate constituents in all legumes. Total NSP losses were lowest in F macrophylla and highest in L leucocephala and L pallida. Gas accumulation and acetate and propionate levels were 50% less with F macrophylla and D ovalifolium as compared with L leucocephala. The highest levels of branched-chain fatty acids were observed with non-tanniniferous legumes, and negative concentrations were observed with some of the legumes with high tannin content (D ovalifolium and F macrophylla). Linear regression analysis showed that the presence of condensed tannins was more related to a reduction of the initial rate of gas production (0-48 h) than to the final amount of gas produced or the extent (144h) of dry matter degradation, which could be due to differences in tannin chemistry. Consequently, more attention should be given in the future to elucidating the impact of tannin structure on the nutritional quality of tropical forage legumes. (C) 2003 Society of Chemical Industry.

Electronic transport properties of ascorbic acid and nicotinamide adsorbed on single-walled carbon nanotubes

Ab initio simulations of carbon nanotubes interacting with ascorbic acid and nicotinamide are reported. The electronic transport properties of these systems are studied using a combination of density functional theory and non-equilibrium Green`s functions methods. The adsorptions of both molecules are observed to depend strongly on their functionalization. The interaction through the appropriate functionalized species modifies the structural and electronic properties of the original system, resulting in a chemisorption regime. Changes in the electronic transport properties are also observed, with reductions on the total electronic transmission probabilities. Nevertheless, when the molecules interact through the pristine form, a physisorption interaction is observed with insignificant structural and electronic transport changes. (c) 2011 Elsevier B.V. All rights reserved.

Magnetic-field asymmetry of nonlinear transport in a small ring

We have investigated the magnetic-field asymmetry of the conductance in the nonlinear regime in a small Aharonov-Bohm ring. We have found that the odd-in B and linear in V (the DC bias) correlation function of the differential conductance exhibits periodical oscillations with the Aharonov-Bohm flux. We have deduced the electron interaction constant and analyzed the phase rigidity of the Aharonov-Bohm oscillations in the nonlinear regime. Copyright (C) EPLA, 2009

Interface Formation and Electrical Transport in SnO2:Eu3+/GaAs Heterojunction Deposited by Sol-Gel Dip-Coating and Resistive Evaporation

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

EXAFS investigation on Sb incorporation effects to electrical transport in SnO2 thin films deposited by sot-gel

The effect of Sb doping in SnO2 thin films prepared by the sol-gel dip-coating (SGDC) process is investigated. Electronic and structural properties are evaluated through synchrotron radiation measurements by EXAFS and XANES. These data indicate that antimony is in the oxidation state W, and replaces tin atoms (Sn4+), at a grain surface site. Although the substitution yields net free carrier concentration, the electrical conductivity is increased only slightly, because it is reduced by the high grain boundary scattering. The overall picture leads to a shortening of the grain boundary potential, where oxygen vacancies compensate for oxygen adsorbed species, decreasing the trapped charge at grain boundary. (c) 2007 Elsevier Ltd. All rights reserved.

Vertical and in-plane electrical transport in InAs/InP semiconductor nanostructures

Vertical and in-plane electrical transport in InAs/InP semiconductors wires and dots have been investigated by conductive atomic force microscopy (C-AFM) and electrical measurements in processed devices. Localized I-V spectroscopy and spatially resolved current images (at constant bias), carried out using C-AFM in a controlled atmosphere at room temperature, show different conductances and threshold voltages for current onset on the two types of nanostructures. The processed devices were used in order to access the in-plane conductance of an assembly with a reduced number of nanostructures. On these devices, signature of two-level random telegraph noise (RTN) in the current behavior with time at constant bias is observed. These levels for electrical current can be associated to electrons removed from the wetting layer and trapped in dots and/or wires. A crossover from conduction through the continuum, associated to the wetting layer, to hopping within the nanostructures is observed with increasing temperature. This transport regime transition is confirmed by a temperature-voltage phase diagram. © 2005 Materials Research Society.

Interface formation of nanostructured heterojunction SnO 2:Eu/GaAs and electronic transport properties

Thin films of tin dioxide (SnO2) are deposited by the sol-gel-dip-coating technique, along with GaAs layers, deposited by the resistive evaporation technique. The as-built heterojunction has potential application in optoelectronic devices, combining the emission from the rare-earth doped transparent oxide (Eu3+-doped SnO2 presents very efficient red emission) with a high mobility semiconductor. The advantage of this structure is the possibility of separation of the rare-earth emission centers from the electron scattering, leading to a strongly indicated combination for electroluminescence. Electrical characterization of the heterojunction SnO2:Eu/GaAs shows a significant conductivity increase when compared to the conductivity of the individual films, and the monochromatic light irradiation (266 nm) at low temperature of the heterojunction GaAs/SnO2:Eu leads to intense conductivity increase. Scanning electron microscopy (SEM) of the heterojunction cross section shows high adherence and good morphological quality of the interfaces substrate/SnO2 and SnO2/GaAs, even though the atomic force microscopy (AFM) image of the GaAs surface shows disordered particles, which increases with sample thickness. On the other hand, the good morphology of the SnO2:Eu surface, shown by AFM, assures the good electrical performance of the heterojunction. The observed improvement on the electrical transport properties is probably related to the formation of short conduction channels at the semiconductors interface, which may exhibit two-dimensional electron gas (2DEG) behavior. © 2012 Elsevier B.V. All rights reserved.

Charge dynamics in half-filled Hubbard chains with finite on-site interaction

We study the charge dynamic structure factor of the one-dimensional Hubbard model with finite on-site repulsion U at half-filling. Numerical results from the time-dependent density matrix renormalization group are analyzed by comparison with the exact spectrum of the model. The evolution of the line shape as a function of U is explained in terms of a relative transfer of spectral weight between the two-holon continuum that dominates in the limit U -> infinity and a subset of the two-holon-two-spinon continuum that reconstructs the electron-hole continuum in the limit U -> 0. Power-law singularities along boundary lines of the spectrum are described by effective impurity models that are explicitly invariant under spin and eta-spin SU(2) rotations. The Mott-Hubbard metal-insulator transition is reflected in a discontinuous change of the exponents of edge singularities at U = 0. The sharp feature observed in the spectrum for momenta near the zone boundary is attributed to a van Hove singularity that persists as a consequence of integrability.

Spin polarized transport in manganese oxide double-perovskite thin films

Gegenstand dieser Arbeit war die Untersuchung von metallischen gemischtvalenten Manganaten und magnetischen Doppelperowskiten. Aufgrund ihres großen negativen Magnetowiderstandes (MW) sind diese halbmetallischen Oxide interessant für mögliche technische Anwendungen, z.B. als Leseköpfe in Festplatten. Es wurden die kristallographischen, elektronischen und magnetischen Eigenschaften von epitaktischen Dünnschichten und polykristallinen Pulverproben bestimmt.Epitaktische Dünnschichten der Verbindungen La_0.67Ca_0.33MnO₃ und La_0.67Sr_0.33MnO₃ wurdenmit Kaltkathodenzerstäubung und Laserablation auf einkristallinen Substraten wie SrTiO₃abgeschieden. Mit Hall-Effekt Messungen wurde ein Zusammenbruch der Ladungsträgerdichte bei der Curie-Temperatur T_C beobachtet.Mit dem Wechsel des Dotierungsatoms A von Ca (T_C=232 K) zu Sr (T_C=345 K)in La_0.67A_0.33MnO₃ konnte die Feldsensitivität des Widerstandes bei Raumtemperatur gesteigert werden. Um die Sensitivität weiter zu erhöhen wurde die hohe Spinpolarisation von nahezu 100% in Tunnelexperimenten ausgenutzt. Dazu wurden biepitaktische La_0.67Ca_0.33MnO₃ Schichten auf SrTiO₃ Bikristallsubstraten hergestellt. Die Abhängigkeit des Tunnelmagnetowiderstandes (TMW) vom magnetischen Feld, Temperatur und Strum war ein Schwerpunkt der Untersuchung. Mittels spinpolarisierten Tunnelns durch die künstliche Korngrenze konnte ein hysteretischer TMW von 70% bei 4 K in kleinen Magnetfeldern von 120 Oe gemessen werden. Eine weitere magnetische Oxidverbindung, der Doppelperowskit Sr₂FeMoO₆ miteine Curie-Temperatur oberhalb 400 K und einem großen MW wurde mittels Laserablation hergestellt. Die Proben zeigten erstmals das Sättigunsmoment, welches von einer idealen ferrimagnetischen Anordnung der Fe und Mo Ionen erwartet wird. Mit Hilfe von Magnetotransportmessungen und Röntgendiffraktometrie konnte eine Abhängigkeit zwischen Kristallstruktur (Ordnung oder Unordnung im Fe, Mo Untergitter) und elektronischem Transport (metallisch oder halbleitend) aufgedeckt werden.Eine zweiter Doppelperowskit Ca₂FeReO₆ wurde im Detail als Pulverprobe untersucht. Diese Verbindung besitzt die höchste Curie-Temperatur von 540 K, die bis jetzt in magnetischen Perowskiten gefunden wurde. Mit Neutronenstreuung wurde eine verzerrte monoklinische Struktur und eine Phasenseparation aufgedeckt.

Electronic transport properties of YBa 2 Cu 3 O 7-x

documentstyle[12pt,german]{article} pagestyle{empty} topmargin-1.5cm textheight24.5cm footskip-1.5cm % % begin{document} % begin{center} {Large {it Hern'{a}n Rodr'{i}guez}}\ vspace{24pt} {Large {bf Elektronische Transporteigenschaften von YBa$_{2}$Cu$_{3}$O$_{7-x}$/PrBa$_{2}$Cu$_{2.9}$Ga$_{0.1}$O$_{7-y}$ Dreifachschichten und "Ubergittern senkrecht zur Lagenstruktur}} end{center} vspace{24pt} noindent In der vorliegenden Arbeit wurden die Transporteigenschaften senkrecht zu den CuO$_{2}$--Ebenen von Hochtemperatur Supraleitern an YBa$_{2}$Cu$_{3}$O$_{7-x}$/\ PrBa$_{2}$Cu$_{2.9}$Ga$_{0.1}$O$_{7-y}$/ YBa$_{2}$Cu$_{3}$O$_{7-x}$ Dreifachschichten und [(YBa$_{2}$Cu$_{3}$O$_{7-x}$)$_{n}$\/(PrBa$_{2}$Cu$_{2.9}$Ga$_{0.1}$O$_{7-y}$)$_{m}$]$_{times M}$ "Ubergittern untersucht. Um die Transporteigenschaften senkrecht zu den Grenzfl"achen in Mehrlagenstrukturen messen zu k"onnen, ist ein Verfahren zur Herstellung von planaren Bauelemente verwendet worden. Die Untersuchungen an YBa$_{2}$Cu$_{3}$O$_{7-x}$/PrBa$_{2}$Cu$_{2.9}$Ga$_{0.1}$O$_{7-y}$ Dreifachschichten und "Ubergittern zeigen, da"s die Substrattemperatur w"ahrend des Wachstums die elektronischen Eigenschaften entlang der $c$--Achse stark beeinflusst. Bei Senkung der Abscheidetemperatur ergibt sich eine "Anderung von normalmetallischem zu tunnelkontaktartigem Verhalten. Die bei 840$^circ$C hergestellten Vielfachschichten weisen sowohl eine konstante Hintergrundleitf"ahigkeit als auch eine "Uberschu"sleitf"ahigkeit bei niedrigen Spannungen auf. Dies deutet darauf hin, da"s es sich um einen Supraleiter--Normalleiter--Supraleiter (S--N--S) Kontakt handelt. Dagegen zeigen Vielfachschichten, die bei 760$^circ$C deponiert wurden, deutlich unterschiedliches Verhalten verglichen mit den bei 840$^circ$C pr"aparierte Proben. Die Leitf"ahigkeit nimmt mit der Spannung zu, wobei der Leitf"ahigkeithintergrund eine ``V''--Form darstellt. Dar"uber hinaus zeigen die Leitf"ahigkeitskennlinien bei niedrigen Spannungen eine starke Abh"angigkeit sowohl von der Bias Spannung als auch von der Temperatur. Bei Dreifachschichten mit 20 nm PrBa$_{2}$Cu$_{2.9}$Ga$_{0.1}$O$_{7-y}$ tritt ein Leitf"ahigkeitmaximun bei Null--Spannung auf. Die Wechselwirkung zwischen tunnelnden Quasiteilchen und magnetischen Momenten in der Barriere ruft dieses Maximun hervor. Das "Ubergitter mit ($n/m$) = (4/5) Modulation zeigt Supraleiter--Isolator--Supraleiter (S--I--S) Tunnelkontakt--Verhalten mit Strukturen, die von der Energiel"ucke des Supraleiters hervorgerufen werden. Das S--N-- bzw., S--I--Kontaktverhalten der Heterostrukturen wurden ebenfalls mit Messungen der Leitf"ahigkeit bei tiefern Temperaturen weit au"serhalb der supraleitenden Energiel"ucke best"atigt. Diese Ergebnisse weisen auf die M"oglichkeit hin, durch Einstellen der Substrattemperaturen bei der Deposition das Auftreten von S--N--S und S--I--S Verhalten der Kontakte zu steuern. vspace{24pt} noindent Datum: 05.07.2004\ Betreuer: Prof. Dr. Hermann Adrian %Name des Betreuers, daneben dessen Unterschrift end{document}

Simulations of charge transport in organic compounds

To aid the design of organic semiconductors, we study the charge transport properties of organic liquid crystals, i.e. hexabenzocoronene and carbazole macrocycle, and single crystals, i.e. rubrene, indolocarbazole and benzothiophene derivatives (BTBT, BBBT). The aim is to find structure-property relationships linking the chemical structure as well as the morphology with the bulk charge carrier mobility of the compounds. To this end, molecular dynamics (MD) simulations are performed yielding realistic equilibrated morphologies. Partial charges and molecular orbitals are calculated based on single molecules in vacuum using quantum chemical methods. The molecular orbitals are then mapped onto the molecular positions and orientations, which allows calculation of the transfer integrals between nearest neighbors using the molecular orbital overlap method. Thus we obtain realistic transfer integral distributions and their autocorrelations. In case of organic crystals the differences between two descriptions of charge transport, namely semi-classical dynamics (SCD) in the small polaron limit and kinetic Monte Carlo (KMC) based on Marcus rates, are studied. The liquid crystals are investigated solely in the hopping limit. To simulate the charge dynamics using KMC, the centers of mass of the molecules are mapped onto lattice sites and the transfer integrals are used to compute the hopping rates. In the small polaron limit, where the electronic wave function is spread over a limited number of neighboring molecules, the Schroedinger equation is solved numerically using a semi-classical approach. The results are compared for the different compounds and methods and, where available, with experimental data. The carbazole macrocycles form columnar structures arranged on a hexagonal lattice with side chains facing inwards, so columns can closely approach each other allowing inter-columnar and thus three-dimensional transport. When taking only intra-columnar transport into account, the mobility is orders of magnitude lower than in the three-dimensional case. BTBT is a promising material for solution-processed organic field-effect transistors. We are able to show that, on the time-scales of charge transport, static disorder due to slow side chain motions is the main factor determining the mobility. The resulting broad transfer integral distributions modify the connectivity of the system but sufficiently many fast percolation paths remain for the charges. Rubrene, indolocarbazole and BBBT are examples of crystals without significant static disorder. The high mobility of rubrene is explained by two main features: first, the shifted cofacial alignment of its molecules, and second, the high center of mass vibrational frequency. In comparsion to SCD, only KMC based on Marcus rates is capable of describing neighbors with low coupling and of taking static disorder into account three-dimensionally. Thus it is the method of choice for crystalline systems dominated by static disorder. However, it is inappropriate for the case of strong coupling and underestimates the mobility of well-ordered crystals. SCD, despite its one-dimensionality, is valuable for crystals with strong coupling and little disorder. It also allows correct treatment of dynamical effects, such as intermolecular vibrations of the molecules. Rate equations are incapable of this, because simulations are performed on static snapshots. We have thus shown strengths and weaknesses of two state of the art models used to study charge transport in organic compounds, partially developed a program to compute and visualize transfer integral distributions and other charge transport properties, and found structure-mobility relations for several promising organic semiconductors.

Charge transport in amorphous organic semiconductors

Organic semiconductors with the unique combination of electronic and mechanical properties may offer cost-effective ways of realizing many electronic applications, e.g. large-area flexible displays, printed integrated circuits and plastic solar cells. In order to facilitate the rational compound design of organic semiconductors, it is essential to understand relevant physical properties e.g. charge transport. This, however, is not straightforward, since physical models operating on different time and length scales need to be combined. First, the material morphology has to be known at an atomistic scale. For this atomistic molecular dynamics simulations can be employed, provided that an atomistic force field is available. Otherwise it has to be developed based on the existing force fields and first principle calculations. However, atomistic simulations are typically limited to the nanometer length- and nanosecond time-scales. To overcome these limitations, systematic coarse-graining techniques can be used. In the first part of this thesis, it is demonstrated how a force field can be parameterized for a typical organic molecule. Then different coarse-graining approaches are introduced together with the analysis of their advantages and problems. When atomistic morphology is available, charge transport can be studied by combining the high-temperature Marcus theory with kinetic Monte Carlo simulations. The approach is applied to the hole transport in amorphous films of tris(8-hydroxyquinoline)aluminium (Alq3). First the influence of the force field parameters and the corresponding morphological changes on charge transport is studied. It is shown that the energetic disorder plays an important role for amorphous Alq3, defining charge carrier dynamics. Its spatial correlations govern the Poole-Frenkel behavior of the charge carrier mobility. It is found that hole transport is dispersive for system sizes accessible to simulations, meaning that calculated mobilities depend strongly on the system size. A method for extrapolating calculated mobilities to the infinite system size is proposed, allowing direct comparison of simulation results and time-of-flight experiments. The extracted value of the nondispersive hole mobility and its electric field dependence for amorphous Alq3 agree well with the experimental results.

Charge and spin transport in nanoscale junction from first principles

Recently nanoscale junctions consisting of 0-D nanostructures (single molecule) or 1-D nanostructures (semiconducting nanowire) sandwiched between two metal electrodes are successfully fabricated and characterized. What lacks in the recent developments is the understanding of the mechanism behind the observed phenomena at the level of atoms and electrons. For example, the origin of observed switching effect in a semiconducting nanowire due to the influence of an external gate bias is not yet understood at the electronic structure level. On the same context, different experimental groups have reported different signs in tunneling magneto-resistance for the same organic spin valve structure, which has baffled researchers working in this field. In this thesis, we present the answers to some of these subtle questions by investigating the charge and spin transport in different nanoscale junctions. A parameter-free, single particle Green’s function approach in conjunction with a posteriori density functional theory (DFT) involving a hybrid orbital dependent functional is used to calculate the tunneling current in the coherent transport limit. The effect of spin polarization is explicitly incorporated to investigate spin transport in a nanoscale junction. Through the electron transport studies in PbS nanowire junction, a new orbital controlled mechanism behind the switching of the current is proposed. It can explain the switching behavior, not only in PbS nanowire, but in other lead-chalcogenide nanowires as well. Beside this, the electronic structure properties of this nanowire are studied using periodic DFT. The quantum confinement effect was investigated by calculating the bandgap of PbS nanowires with different diameters. Subsequently, we explain an observed semiconducting to metallic phase transition of this nanowire by calculating the bandgap of the nanowire under uniform radial strain. The compressive radial strain on the nanowire was found to be responsible for the metallic to semiconducting phase transition. Apart from studying one dimensional nanostructure, we also present transport properties in zero dimensional single molecular junctions. We proposed a new codoping approach in a single molecular carborane junction, where a cation and an anion are simultaneously doped to find the role of a single atom in the device. The main purpose was to build a molecular junction where a single atom can dictate the flow of electrons in a circuit. Recent observations of both positive and negative sign in tunneling magnetoresistance (TMR) the using same organic spin-valve structure hasmystified researchers. From our spin dependent transport studies in a prototypical organic molecular tunneling device, we found that a 3% change in metal-molecule interfacial distance can alter the sign of TMR. Changing the interfacial distance by 3%, the number of participating eigenstates as well as their orbital characteristic changes for anti-parallel configuration of the magnetization at the two electrodes, leading to the sign reversal of the TMR. Apart from this, the magnetic proximity effect under applied bias is investigated quantitatively, which can be used to understand the observed unexpectedmagnetismin carbon basedmaterials when they are in close proximity with magnetic substrates.

Quantum transport in a single molecular junction

The craze for faster and smaller electronic devices has never gone down and this has always kept researchers on their toes. Following Moore’s law, which states that the number of transistors in a single chip will double in every 18 months, today “30 million transistors can fit into the head of a 1.5 mm diameter pin”. But this miniaturization cannot continue indefinitely due to the ‘quantum leakage’ limit in the thickness of the insulating layer between the gate electrode and the current carrying channel. To bypass this limitation, scientists came up with the idea of using vastly available organic molecules as components in an electronic device. One of the primary challenges in this field was the ability to perform conductance measurements across single molecular junctions. Once that was achieved the focus shifted to a deeper understanding of the underlying physics behind the electron transport across these molecular scale devices. Our initial theoretical approach is based on the conventional Non-Equilibrium Green Function(NEGF) formulation, but the self-energy of the leads is modified to include a weighting factor that ensures negligible current in the absence of a molecular pathway as observed in a Mechanically Controlled Break Junction (MCBJ) experiment. The formulation is then made parameter free by a more careful estimation of the self-energy of the leads. The calculated conductance turns out to be atleast an order more than the experimental values which is probably due to a strong chemical bond at the metal-molecule junction unlike in the experiments. The focus is then shifted to a comparative study of charge transport in molecular wires of different lengths within the same formalism. The molecular wires, composed of a series of organic molecules, are sanwiched between two gold electrodes to make a two terminal device. The length of the wire is increased by sequentially increasing the number of molecules in the wire from 1 to 3. In the low bias regime all the molecular devices are found to exhibit Ohmic behavior. However, the magnitude of conductance decreases exponentially with increase in length of the wire. In the next study, the relative contribution of the ‘in-phase’ and the ‘out-of-phase’ components of the total electronic current under the influence of an external bias is estimated for the wires of three different lengths. In the low bias regime, the ‘out-of-phase’ contribution to the total current is minimal and the ‘in-phase’ elastic tunneling of the electrons is responsible for the net electronic current. This is true irrespective of the length of the molecular spacer. In this regime, the current-voltage characteristics follow Ohm’s law and the conductance of the wires is found to decrease exponentially with increase in length which is in agreement with experimental results. However, after a certain ‘off-set’ voltage, the current increases non-linearly with bias and the ‘out-of-phase’ tunneling of electrons reduces the net current substantially. Subsequently, the interaction of conduction electrons with the vibrational modes as a function of external bias in the three different oligomers is studied since they are one of the main sources of phase-breaking scattering. The number of vibrational modes that couple strongly with the frontier molecular orbitals are found to increase with length of the spacer and the external field. This is consistent with the existence of lowest ‘off-set’ voltage for the longest wire under study.

Electron transport in molecular systems

The remarkable advances in nanoscience and nanotechnology over the last two decades allow one to manipulate individuals atoms, molecules and nanostructures, make it possible to build devices with only a few nanometers, and enhance the nano-bio fusion in tackling biological and medical problems. It complies with the ever-increasing need for device miniaturization, from magnetic storage devices, electronic building blocks for computers, to chemical and biological sensors. Despite the continuing efforts based on conventional methods, they are likely to reach the fundamental limit of miniaturization in the next decade, when feature lengths shrink below 100 nm. On the one hand, quantum mechanical efforts of the underlying material structure dominate device characteristics. On the other hand, one faces the technical difficulty in fabricating uniform devices. This has posed a great challenge for both the scientific and the technical communities. The proposal of using a single or a few organic molecules in electronic devices has not only opened an alternative way of miniaturization in electronics, but also brought up brand-new concepts and physical working mechanisms in electronic devices. This thesis work stands as one of the efforts in understanding and building of electronic functional units at the molecular and atomic levels. We have explored the possibility of having molecules working in a wide spectrum of electronic devices, ranging from molecular wires, spin valves/switches, diodes, transistors, and sensors. More specifically, we have observed significant magnetoresistive effect in a spin-valve structure where the non-magnetic spacer sandwiched between two magnetic conducting materials is replaced by a self-assembled monolayer of organic molecules or a single molecule (like a carbon fullerene). The diode behavior in donor(D)-bridge(B)-acceptor(A) type of single molecules is then discussed and a unimolecular transistor is designed. Lastly, we have proposed and primarily tested the idea of using functionalized electrodes for rapid nanopore DNA sequencing. In these studies, the fundamental roles of molecules and molecule-electrode interfaces on quantum electron transport have been investigated based on first-principles calculations of the electronic structure. Both the intrinsic properties of molecules themselves and the detailed interfacial features are found to play critical roles in electron transport at the molecular scale. The flexibility and tailorability of the properties of molecules have opened great opportunity in a purpose-driven design of electronic devices from the bottom up. The results that we gained from this work have helped in understanding the underlying physics, developing the fundamental mechanism and providing guidance for future experimental efforts.