Search results for "Band gap"

Comparative Ab Initio Calculations of ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) Surfaces

2020

We performed, for first time, ab initio calculations for the ReO2-terminated ReO3 (001) surface and analyzed systematic trends in the ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surfaces using first-principles calculations. According to the ab initio calculation results, all ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surface upper-layer atoms relax inwards towards the crystal bulk, all second-layer atoms relax upwards and all third-layer atoms, again, relax inwards. The ReO2-terminated ReO3 and ZrO2-terminated SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surface band gaps at the &Gamma

Identification of passive layers on Co in Alkaline solutions by photocurrent spectroscopy

2005

The photoelectrochemical behavior of passive films on Co has been studied as a function of the polarizing voltage and electrolyte composition. Passive layers formed at 0 V (standard hydrogen electrode, SHE) in 0.1 M NaOH consisted of Co(OH) 2 , whose bandgap value has been found to be 1.85 eV. Higher bandgap values (2.75 eV) have been measured for passive films formed in borate buffer at 0 V (SHE), which are mainly consist of CoO. The Eg values have been related to the film composition on the basis of a correlation between the bandgap of passive films and the electronegativity of their constituents.

A semiempirical approach to the estimate of optical band gap in group-III nitrides alloys

2008

Multi-doped Brookite-Prevalent TiO2 Photocatalyst with Enhanced Activity in the Visible Light

2018

© 2018 Springer Science+Business Media, LLC, part of Springer Nature Abstract: Enabling solar and/or visible light-driven photocatalysis is a crucial step to access innovative applications in environmental science and sustainable energy. Titanium dioxide is the most used photocatalyst because of its low cost and toxicity, however it is also limitedly active under visible light irradiation due to its wide band gap. Among its polymorphs, brookite holds promising optoelectronic properties for visible light photocatalysis, which have to the best of our knowledge been limitedly exploited. Here, a C,S,N-doped brookite-based TiO2has been prepared via a rapid one-pot sol–gel synthesis. Besides subs…

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…