Browsing by Keywords "Electronic structure"
Now showing items 1-20 of 69
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Ab initio study of hydrogenic effective mass impurities in Si nanowires
(Institute of Physics Publishing, 2017-01)The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly ... -
Ab-initio electron transport calculations of carbon based string structures
(American Physical Society, 2004)The new stable structures of carbon-based strings and their unusual electronic transport properties were discussed. Total energy and electronic structure calculations using first principles pseudopotential plane wave method ... -
Anatase TiO2 nanowires functionalized by organic sensitizers for solar cells: a screened Coulomb hybrid density functional study
(American Institute of Physics Inc., 2015)The adsorption of two different organic molecules cyanidin glucoside (C21O11H20) and TA-St-CA on anatase (101) and (001) nanowires has been investigated using the standard and the range separated hybrid density functional ... -
Atomic and electronic structure of carbon strings
(IOP Publishing Ltd., 2005)This paper presents an extensive study of various string and tubular structures formed by carbon atomic chains. Our study is based on first-principles pseudopotential plane wave and finite-temperature ab initio molecular ... -
Band Structure and Optical Properties of Kesterite Type Compounds: First principle calculations
(Institute of Physics Publishing, 2017)In present work, our research is mainly focused on the electronic structures, optical and magnetic properties of Cu2FeSnZ4 (Z = S, Se) compounds by using ab initio calculations within the generalized gradient approximation ... -
CdSe/CdSe1-xTex core/crown heteronanoplatelets: tuning the excitonic properties without changing the thickness
(American Chemical Society, 2017)Here we designed and synthesized CdSe/CdSe1-xTex core/crown nanoplatelets (NPLs) with controlled crown compositions by using the core-seeded-growth approach. We confirmed the uniform growth of the crown regions with ... -
Characterization of platinum nitride from first-principles calculations
(Institute of Physics Publishing, 2009)We have performed a systematic study of the ground state properties of the zinc-blende, rock-salt, tetragonal, cuprite, fluorite and pyrite phases of platinum nitride by using the plane wave pseudopotential calculations ... -
Correlation effects in a one-dimensional electron gas with short-range interaction
(Pergamon Press, 1999)We study the correlation effects in a one-dimensional electron gas with repulsive delta-function interaction. The correlation effects are described by a local-field correction which takes into account the short-range ... -
Deformed octagon-hexagon-square structure of group-IV and group-V elements and III-V compounds
(American Physical Society, 2019)We report the prediction of a two-dimensional (2D) allotrope common to group-IV and group-V elements and III-V compounds, which consist of two nonplanar atomic layers connected by vertical bonds and form deformed octagon, ... -
Design of nanoscale capacitors based on metallic borophene and insulating boron nitride layers
(American Physical Society, 2021-12-13)In alignment with the efforts on miniaturizing the components of electronic devices with enhanced performance, we investigate a dielectric nanocapacitor (DNC) based on metallic borophene electrodes separated with insulating ... -
Disorder-free localization around the conduction band edge of crossing and kinked silicon nanowires
(A I P Publishing LLC, 2015)We explore ballistic regime quantum transport characteristics of oxide-embedded crossing and kinked silicon nanowires (NWs) within a large-scale empirical pseudopotential electronic structure framework, coupled to the ... -
Does the donor-acceptor concept work for designing synthetic metals? 1. theoretical investigation of poly(3-cyano-3′-hydroxybithiophene)
(American Chemical Society, 2002)Homo- and copolymers of hydroxythiophene and cyanothiophene have been investigated by employing density functional theory with the aim of determining the effect of donor-acceptor substitution on the electronic structure. ... -
Double perovskite structure induced by Co addition to PbTiO3: Insights from DFT and experimental solid-state NMR spectroscopy
(American Chemical Society, 2019)The effects of Co addition on the chemical and electronic structure of PbTiO3 were explored both by theory and through experiment. Cobalt was incorporated into PbTiO3 during the sol–gel process with the X-ray diffraction ... -
Effect of Molecular and Electronic Structure on the Light-Harvesting Properties of Dye Sensitizers
(American Chemical Society, 2007-05-24)The systematic trends in structural and electronic properties of perylenediimide (PDI)-derived dye molecules have been investigated by DFT calculations based on the projector-augmented wave (PAW) method including ... -
Effects of silicon and germanium adsorbed on graphene
(A I P Publishing LLC, 2010)Based on the first-principles plane wave calculations, we studied the adsorption of Si and Geon graphene. We found that these atoms are bound to graphene at the bridge site with a significant binding energy, while many ... -
Elastic and optical properties of sillenites: First principle calculations
(Taylor & Francis, 2020-04)In the present paper, we have investigated the electronic structure of some sillenites - Bi12MO20 (M = Ti, Ge, and Si) compounds based on the density functional theory. The mechanical and optical properties of Bi12MO20 ... -
Electron spectroscopy and the electronic structure of KNbO3: First principle calculations
(Taylor & Francis Online, 2014)The electronic structures of KNbO3were calculated within the density functional theory, and their evolution was analyzed as the crystal-field symmetry changes from cubic to rhombohedral via tetragonal phase. We carried out ... -
Electronic band structure of rare-earth ferroelastics: theoretical investigations
(National Institute of Optoelectronics, 2018)In the present work, the electronic band structure and optical properties of RE2(MoO4)3 are investigated. The ground state energies and electronic structures were calculated using density functional theory (DFT) within the ... -
Electronic structure and optical properties of silicon nanocrystals along their aggregation stages
(Elsevier B.V., 2007)The structural control of silicon nanocrystals is an important technological problem. Typically, a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of ... -
Electronic structure of conducting organic polymers: insights from time-dependent density functional theory
(John Wiley & Sons Ltd., 2014)Conducting organic polymers (COPs) became an active field of research after it was discovered how thin films rather than insoluble infusible powders can be produced. The combination of the properties of plastics with those ...
