Search results for "Gap"
showing 10 items of 1144 documents
Ab initio calculations of the atomic and electronic structure of BaZrO3 (111) surfaces
2013
Abstract The paper presents and discusses the results of calculations of surface relaxations and energetics for the polar (111) surface of BaZrO 3 using a hybrid B3LYP description of exchange and correlation. On the (111) surface, both Zr- and BaO 3 -terminations were analyzed. For both Zr and BaO 3 -terminated BaZrO 3 (111) surface upper layer atoms, with the sole exception of BaO 3 -terminated surface Ba atoms, relax inwards. The Zr-terminated BaZrO 3 (111) surface second layer Ba atoms exhibit the strongest relaxation between all Zr and BaO 3 -terminated BaZrO 3 (111) surface atoms. The calculated surface relaxation energy for Zr-terminated BaZrO 3 (111) surface is almost fifteen times l…
Structural and electronic properties of β-NaYF4 and β-NaYF4:Ce3+
2020
AP is indebted for a financial support provided by Scientific Research Project grant for Students and Young Researchers Nr. SJZ/2017/3 sponsored at the Institute of Solid State Physics, University of Latvia , while AIP is thankful for the financial support from Latvian Research Council lzp-2018/1-0214 .
On-surface Synthesis of a Chiral Graphene Nanoribbon with Mixed Edge Structure.
2020
Abstract Chiral graphene nanoribbons represent an important class of graphene nanomaterials with varying combinations of armchair and zigzag edges conferring them unique structure‐dependent electronic properties. Here, we describe the on‐surface synthesis of an unprecedented cove‐edge chiral GNR with a benzo‐fused backbone on a Au(111) surface using 2,6‐dibromo‐1,5‐diphenylnaphthalene as precursor. The initial precursor self‐assembly and the formation of the chiral GNRs upon annealing are revealed, along with a relatively small electronic bandgap of approximately 1.6 eV, by scanning tunnelling microscopy and spectroscopy.
Comparative analysis of the electronic structures of mono- and bi-atomic chains of IV, III–V and II–VI group elements calculated using the DFT LCAO a…
2015
Using the first principle non-relativistic linear combination of atomic orbitals (LCAO) and relativistic linearized augmented cylindrical wave (LACW) methods, the band structure of the covalent and partially ionic ANB8−N single atom width chain is calculated. Both the LCAO and LACW methods show that the chains of C, Si, Ge, Sn, and Pb are metallic. However, there is a great difference between the relativistic and non-relativistic band structures. The π bands crossing the Fermi level are orbitally doubly degenerate in the non-relativistic model. The relativistic LACW calculations demonstrate that the spin and orbital motion of electrons are coupled, thereby splitting the π bands. The spin–or…
A semiempirical correlation between the optical band gap of hydroxides and the electronegativity of their constituents
2000
In analogy with previous results on anhydrous oxides, a correlation is proposed between the optical band gap of hydroxides and the electronegativities of their constituents. Based on the experimental results on passive hydrated layers on metals obtained in our laboratory and the literature data, it is found that the hydroxide band gap varies with the square of the difference between the electronegativities of the metallic cation and the hydroxyl group. Like in the case of anhydrous oxides, two different interpolation lines have been found forsp-metal andd-metal hydroxides, respectively. The proposed correlations predict semiconducting or insulating behavior even for the most electronegative…
Lowest triplet excited states of a novel heteroleptic iridium(III) complex and their role in the emission colour
2009
Abstract The [Ir(ppy-F 2 ) 2 Me 4 phen] +1 complex, where ppy-F 2 is 2-(2′,4′-fluorophenyl)pyridine and Me 4 phen is 3,4,7,8-tetramethyl-1,10-phenanthroline, has been theoretically investigated by means of DFT calculations. The molecular and electronic properties calculated for [Ir(ppy-F 2 ) 2 Me 4 phen] +1 are compared with those obtained for the simpler [Ir(ppy)(bpy)] +1 complex. The introduction of fluorine substituents in the ppy ligands and the use of phenanthroline instead of 2,2′-bipyridine as the diimine ligand increase the HOMO–LUMO energy gap and blue-shift the emission colour. The phenanthroline ligand causes the appearance of two nearly-degenerate LUMO orbitals of different symm…
First principles calculations of SrZrO3 bulk and ZrO2-terminated (001) surface F centers
2016
Abstract Using a supercell model and B3PW hybrid exchange-correlation functional in the framework of the density functional theory (DFT), as it is implemented in the CRYSTAL computer code, we performed ab initio calculations for the F -center located in the SrZrO 3 bulk and on the ZrO 2 -terminated (001) surface. According to the results of performed relaxation of atoms around the defect, two nearest Zr and four Sr atoms are repulsed, but all oxygen atoms are attracted towards both, the bulk and (001) surface F -center. The displacement magnitudes of atoms surrounding the bulk F -center are smaller than around the (001) surface F -center. The B3PW calculated SrZrO 3 bulk optical band gap (5…
Efficient Benzodithiophene/Benzothiadiazole-Based n-Channel Charge Transporters
2017
A series of donor–acceptor (D-A) small molecules based on electron-deficient benzothiadiazole (BTD) and electron-rich benzodithiophene (BDT) featuring an A-D-A structure is presented. Exhaustive spectroscopic, electrochemical, and computational studies evidence their electroactive nature and their ability to form well-ordered thin films with broad visible absorptions and low band gaps (ca. 2 eV). Time-resolved microwave conductivity (TRMC) studies unveil unexpected n-type charge transport displaying high electron mobilities around 0.1 cm2 V−1 s−1. Efficient electron transport properties are consistent with the low electron reorganization energies (0.11–0.17 eV) theoretically predicted.
Electron Transfer from Organic Aminophenyl Acid Sensitizers to Titanium Dioxide Nanoparticle Films
2009
Electron transfer from three conjugated amino-phenyl acid dyes to titanium and aluminum oxide nanocrystalline films was studied by using transient absorption spectroscopy with sub 20 fs time-resolution over the visible spectral region. All the dyes attached to TiO2 showed long-lived ground state bleach signals indicative of formation of new species. Global analysis of the transient kinetics of the dyes on TiO2 revealed stimulated emission decays of about 40 fs and less than 300 fs assigned to electron injection. The same dyes on Al2O3 substrates displayed long stimulated emission decays (ns) suggesting that electron transfer is blocked in this high band gap semiconductor. For two of the dye…
Chemical Vapor Deposition Synthesis and Terahertz Photoconductivity of Low-Band-Gap N = 9 Armchair Graphene Nanoribbons.
2017
Recent advances in bottom-up synthesis of atomically defined graphene nanoribbons (GNRs) with various microstructures and properties have demonstrated their promise in electronic and optoelectronic devices. Here we synthesized N = 9 armchair graphene nanoribbons (9-AGNRs) with a low optical band gap of ∼1.0 eV and extended absorption into the infrared range by an efficient chemical vapor deposition process. Time-resolved terahertz spectroscopy was employed to characterize the photoconductivity in 9-AGNRs and revealed their high intrinsic charge-carrier mobility of approximately 350 cm2·V-1·s-1.