6,465 research outputs found

    Modeling loop backbone flexibility in receptor-ligand docking simulations

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    Disorder-driven doping activation in organic semiconductors

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    Conductivity doping of organic semiconductors is an essential prerequisite for many organic devices, but the specifics of dopant activation are still not well understood. Using many-body simulations that include Coulomb interactions and dopant ionization/de-ionization events explicitly we here show significant doping efficiency even before the electron affinity of the dopant exceeds the ionization potential of the organic matrix (p-doping), similar to organic salts. We explicitly demonstrate that the ionization of weak molecular dopants in organic semiconductors is a disorder-, rather than thermally induced process. Practical implications of this finding are a weak dependence of the ionized dopant fraction on the electron affinity of the dopant, and an enhanced ionization of the weak dopants upon increasing dopant molar fraction. As a result, strategies towards dopant optimization should aim for presently neglected goals, such as the binding energy in host-dopant charge-transfer states being responsible for the number of mobile charge carriers. Insights into reported effects are provided from the analysis of the density of states, where two novel features appear upon partial dopant ionization. The findings in this work can be used in the rational design of dopant molecules and devices

    Pre-selectable integer quantum conductance of electrochemically fabricated silver point contacts

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    The controlled fabrication of well-ordered atomic-scale metallic contacts is of great interest: it is expected that the experimentally observed high percentage of point contacts with a conductance at non-integer multiples of the conductance quantum G_0 = 2e^2/h in simple metals is correlated to defects resulting from the fabrication process. Here we demonstrate a combined electrochemical deposition and annealing method which allows the controlled fabrication of point contacts with pre-selectable integer quantum conductance. The resulting conductance measurements on silver point contacts are compared with tight-binding-like conductance calculations of modeled idealized junction geometries between two silver crystals with a predefined number of contact atoms

    The stopping cross section of gases for protons, 30-600 kev

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    The stopping cross section of H2, He, O2, air, N2, Ne, A, Kr, Xe, H2O, NH3, NO, N2O, CH4, C2H2, C2H4, and C6H6 for protons has been measured over the energy range Ep=30-600 kev. An electrostatic analyzer measures the energy of protons incident on a gas cell, and the transmitted beam energy is measured with a magnetic spectrometer. The gas cell is closed off with thin aluminum windows. Comparison of the molecular stopping cross section of the compounds with the values obtained by summing the constituent atomic cross sections shows that Bragg's rule does not hold for any of these compounds below Ep=150 kev; for NO the additive rule does not hold at any energy studied. Above 150 kev the stopping cross section of carbon is obtained by subtracting the hydrogen contribution from the values measured for the hydrocarbons. Average ionization potentials are calculated from these measurements. A range energy relation for protons in air is included. Sources of error are discussed; the probable error of the stopping cross section measurements varies between 2-4 percent

    QM/QM approach to model energy disorder in amorphous organic semiconductors

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