Related papers: Structural and electronic properties of pentacene …

The study of electron transport through single molecules is essential to the development of molecular electronics. Indeed, trends in electronic conductance through organic nanowires have emerged with the increasing reliability of electron…

The crystal structure and phonon dynamics of pentacene is computed with the Quasi Harmonic Lattice Dynamics (QHLD) method, based on atom-atom potential. We show that two crystalline phases of pentacene exist, rather similar in thermodynamic…

Valence subband and transport properties of p-type metal-oxide-semiconductor (PMOS) inversion layer in uniaxially strained (110) and (111) Si channel have been studied theoretically in this work. Equal energy lines, carrier concentration…

Using angle-resolved photoemission spectroscopy (ARPES), we studied bulk and surface electronic band structures of narrow-gap semiconductor lead telluride (PbTe) thin films grown by molecular beam epitaxy both perpendicular and parallel to…

The electronic band structure of complex nanostructured semiconductors has a considerable effect on the final electronic and optical properties of the material and, ultimately, on the functionality of the devices incorporating them. Valence…

The electronic band structure of GaTe has been calculated by numerical atomic orbitals density-functional theory, in the local density approximation. In addition, the valence-band dispersion along various directions of the GaTe Brillouin…

We theoretically investigate the thermoelectric properties of semiconducting (gapped) materials by varying the degrees of polynomials in their energy dispersion relations, in which either the valence or conduction energy dispersion depends…

The transport through a quantum-scale device may be characterized by the transmission eigenvalues. These values constitute a junction PIN code where, for example, in single-atom metallic contacts the number of transmission channels is also…

We examined high-pressure electronic structure of a single-component molecular conductor [Pd(dddt)$_2$] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate) at room temperature, based on the crystal structure determined by single crystal…

IV-VI semiconductor SnSe has been known as the material with record high thermoelectric performance.The multiple close-to-degenerate valence bands in the electronic band structure has been one of the key factors contributing to the high…

Band structures of electrons in a periodic potential are well-known to host topologies that impact their behaviors at edges and interfaces. The concept however is more general than the single-electron setting. In this work, we consider…

We performed ab initio simulations aimed at identifying the atomistic and electronic structure origin of the high valence and conduction band, and band gap tunability of halide perovskites. We found that the two key ingredients are the…

One of the basic assumptions in organic field-effect transistors, the most fundamental device unit in organic electronics, is that charge transport occurs two-dimensionally in the first few molecular layers near the dielectric interface.…

We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…

We report a study on the relationship between structure and electron transport properties of nanoscale graphene/pentacene interfaces. We fabricated graphene/pentacene interfaces from 10-30 nm thick needle-like pentacene nanostructures down…

Following recently published study of Prezhdo and coworkers (JPC Letters, 2014, 5, 4129-4133), we report a systematic investigation of how monovalent and divalent ions influence valence electronic structure of graphene. Pure density…

The surface conductivity is measured by a four-probe technique for pentacene and rubrene single-crystals laminated on polarized and nearly unpolarized molecular monolayers with application of perpendicular electric fields. The polarization…

The millimeter sized monolayer and bilayer 2H-MoTe2 single crystal samples are prepared by a new mechanical exfoliation method. Based on such high-quality samples, we report the first direct electronic structure study on them, using…

Here we a present a density functional theory study of pentacene ultra-thin films on flat [(111)] and vicinal [(455)] Au surfaces. We have performed crystal and electronic structure calculations by using PBE and optB86b-vdW functionals and…

We report on scanning tunneling microscopy (STM) topographs of individual metal phthalocyanines (MPc) on a thin salt (NaCl) film on a gold substrate, at tunneling energies within the molecule's electronic transport gap. Theoretical models…