Related papers: Structural and electronic properties of pentacene …
I present a theory of electron dynamics in semiconductors with slowly varying composition. I show that the frequency-dependent conductivity, required for the description of transport and optical properties, can be obtained from a knowledge…
Transport phenomena in molecular materials are intrinsically linked to the orbital character and the degree of localization of the valence states. Here, we combine angle-resolved photoemission with photoemission tomography to determine the…
We have synthesized, crystallized and studied the structural and electric transport properties of organic molecular crystals based on a rubrene derivative with {\em t}-butyl sidegroups at the 5,11 positions. Two crystalline modifications…
We present a detailed numerical study of the electronic properties of single-layer graphene with resonant ("hydrogen") impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms…
The anisotropic charge carrier mobilities of two phenancene series compounds such as dibenzo[a,c]picene (DBP) and tribenzo[a,c,k]tetraphene (TBT) is investigated based on the first-principle calculations and Marcus-Hush theory. The…
Here we describe the design, single-molecule transport measurements, and theoretical modeling of a ferrocene-based organometallic molecular wire, whose bias-dependent conductance shows a clear Lorentzian form with magnitude exceeding 70% of…
We characterize molecular magnet heterojunctions in which sublimated CoPc films as thin as 5 nm are sandwiched between transparent conducting bottom-layer indium tin oxide and top-layer soft-landing eutectic GaIn (EGaIn) electrodes. The…
We study the electrical modulation of the transport properties of silicene constrictions with different geometrical structures by adopting the tight-binding model and non-equilibrium Green's function method. The band structure and…
The magneto-optical longitudinal, transverse Hall and circularly-polarized response of silicene and other materials described by a Kane-Mele Hamiltonian are calculated. Particular attention is paid to the effects of an external electric…
The band offsets between crystalline and hydrogenated amorphous silicon (a-Si:H) are key parameters governing the charge transport in modern silicon hetrojunction solar cells. They are an important input for macroscopic simulators that are…
This paper addresses the question of whether a ``rigid molecule'' (one which does not deform in an external field) used as the conducting channel in a standard three-terminal MOSFET configuration can offer any performance advantage relative…
We do parametric calculations to elucidate multi-terminal electron transport properties through a molecular system where a single phenalenyl molecule is attached to semi-infinite one-dimensional metallic leads. A formalism based on the…
The vibrational properties of two-dimensional phononic crystals are studied with large-scale molecular dynamics simulations and finite element method calculation. The vibrational band structure derived from the molecular dynamics…
Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…
Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of…
The elastic, piezoelectric, electronic, and optical properties of a single ZnO monolayer (SZOML) with graphene-like structure are investigated from the first-principles calculations. The phonon dispersion curves contain three acoustic and…
The function of nano-scale devices critically depends on the choice of materials. For electron transport junctions it is natural to characterize the materials by their conductance length dependence, $\beta$. Theoretical estimations of…
We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations…