Related papers: First-principles study on atomic configuration of …
Metallic K3C60 shows pronounced structure and a sharp Fermi edge in integrated photoemission spectra (PES) while the insulating K4C60 and K6C60 phases display only a broad structureless peak. We find that both types of spectra can be…
Hybrid systems consisting of metal-fullerene composites exhibit intriguing properties but often suffer from thermal instability. With proper control, such instability can be harnessed to enable the formation of sophisticated nanostructures…
We present here a microscopic two-band model based on the structure of energetic levels of holes in $\mathrm{CuO}_{2}$ conducting layers of cuprates. We prove that two energetically near-lying interacting bands can explain the electron-hole…
A well known semiconductor Cd3As2 has reentered the spotlight due to its unique electronic structure and quantum transport phenomena as a topological Dirac semimetal. For elucidating and controlling its topological quantum state,…
In order to investigate the optical properties of rubrene we study the vibronic progression of the first absorption band (lowest \pi -> \pi^* transition). We analyze the dielectric function of rubrene in solution and thin films using the…
We present a symmetry-based calculation of the electronic structure of a compound semiconductor quantum dot (QD) in the sp^3s* tight-binding model including the spin-orbit interaction. The Hamiltonian matrix is diagonalized exactly for CdTe…
The KC60 and RbC60 polymer phases exhibit contrasting electronic properties while powder diffraction studies have revealed no definite structural difference. We have performed single crystal X-ray diffraction and diffuse scattering studies…
We investigate the possible binding configurations of pairs of C60 molecules when pushed against each other. Tersoff potential, which represents intramolecular interactions well, has been used to calculate potential energies. We begin…
The charge flow from a single C60 molecule to another one has been probed. The conformation and electronic states of both molecules on the contacting electrodes have been characterized using a cryogenic scanning tunneling microscope. While…
Phthalocyanines in combination with C$_{60}$ are benchmark materials for organic solar cells. Here we have studied the morphology and electronic properties of co-deposited mixtures (blends) of these materials forming a bulk heterojunction…
Electronic structure of recently discovered isotypic ternary borides Li$_2$Pd$_3$B and Li$_2$Pt$_3$B, with noncentrosymmetric crystal structures, is studied with a view to understanding their superconducting properties. Estimates of the…
By means of first-principles calculations, the electronic structure and chemical bonding for the recently discovered tetragonal (s.g. P4/n; # 85) superconducting (Tc ~ 25K) phase Ca10(Pt4As8)(Fe2As2)5 have been examined in details, and the…
First single crystal X-ray diffraction studies of polymerized KC60 and RbC60 are presented. While powder diffraction studies showed no definite structural differences, the single crystal diffraction data analysis reveals different relative…
The recursion and path-integral methods are applied to analytically study the electronic structure of a neutral $C_{60}$ molecule. We employ a tight-binding Hamiltonian which considers both the $s$ and $p$ valence electrons of carbon. From…
Coupled colloidal quantum dot molecules composed of two fused CdSe/CdS core/shell sphere monomers were recently presented. Upon fusion, the potential energy landscape is changing into two quantum dots separated by a pre-tuned potential…
CdTe is II-VI semiconductor material with excellent characteristics and has demonstrated promising potential for application in the photovoltaic field. The electronic properties of Cd43Te28 with microporous structures have been investigated…
Solid state electronics relies on the intentional introduction of impurity atoms or dopants into a semiconductor crystal and/or the formation of junctions between different materials (heterojunctions) to create rectifiers, potential…
We examined the electronic structures and optical properties of single crystals of RCd3P3 (R = Ce or La). Our first-principles analysis indicates that CeCd3P3 and LaCd3P3 exhibit semiconductor characteristics with narrow energy gaps of…
We theoretically analyze the waveguide regime of light propagation in a cylindrical pore of a polymer matrix filled with liquid crystals assuming that the effective radial optical anisotropy is biaxial. From numerical analysis of the…
Conducting Polymer Dendrites (CPD) are truly inspiring for unconventional electronics that shapes topological circuitries evolving upon an application. Driven by electrochemical processes, an electrochemical impedance rules signal…