The electronic character of PTCDA thin films in comparison to other perylene-based organic semi-conductors: ab initio-, TD-DFT and semi-empirical computations of the opto-electronic properties of large aggregates

2017 ◽  
Vol 19 (3) ◽  
pp. 2434-2448 ◽  
Author(s):  
Daniel Bellinger ◽  
Jens Pflaum ◽  
Christoph Brüning ◽  
Volker Engel ◽  
Bernd Engels
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Properties ◽  
Td Dft ◽  
Semi Empirical ◽  
Electronic Character

The electronic structure of crystalline PTCDA in comparison to other perylene-based organic semi-conductors.

Calculations of Perovskite Surface Relaxation

2000 ◽  
Vol 654 ◽  
Author(s):  
E. Heifets ◽  
E.A. Kotominc ◽  
R.I. Eglitisc ◽  
R.E. Cohen
Keyword(s):  
Thin Films ◽  
Surface Energy ◽  
Ab Initio ◽  
Shell Model ◽  
Electron Correlation ◽  
Surface Relaxation ◽  
Hartree Fock ◽  
Semi Empirical ◽  
Good Agreement ◽  
Correlation Corrections

AbstractThe (100) and (110) surface relaxations are calculated for SrTiO3 and BaTiO3 perovskite thin films by means of a semi-empirical shell model (SM) for different surface terminations. Our SM results for the (100) surface structure are in good agreement with our present ab initio Hartree-Fock calculations with electron correlation corrections, previous ab initio pseudopotential calculationsand LEED experiments. The surface energy for the Ba-, Sr-, TiO- terminated (110) surfaces is found much larger than that for the (100) one. In contrast, the surface energy for the asymmetric O-termination, where outermost O atoms are strongly on-plane displaced, is the lowest for all (110) terminations and thus the most stable.

Electronic structure and spin-orbit coupling in ternary transition metal chalcogenides Cu2TlX 2 (X=Se, Te)

2021 ◽  
Author(s):  
Na Qin ◽  
Xian Du ◽  
Yangyang Lv ◽  
Lu Kang ◽  
Zhongxu Yin ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Ab Initio ◽  
Band Gap ◽  
Electronic Properties ◽  
Orbit Coupling ◽  
Metal Chalcogenides ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Transition Metal Chalcogenides

Abstract Ternary transition metal chalcogenides provide a rich platform to search and study intriguing electronic properties. Using Angle-Resolved Photoemission Spectroscopy and ab initio calculation, we investigate the electronic structure of Cu2TlX 2 (X = Se, Te), ternary transition metal chalcogenides with quasi-two-dimensional crystal structure. The band dispersions near the Fermi level are mainly contributed by the Te/Se p orbitals. According to our ab-initio calculation, the electronic structure changes from a semiconductor with indirect band gap in Cu2TlSe2 to a semimetal in Cu2TlTe2, suggesting a band-gap tunability with the composition of Se and Te. By comparing ARPES experimental data with the calculated results, we identify strong modulation of the band structure by spin-orbit coupling in the compounds. Our results provide a ternary platform to study and engineer the electronic properties of transition metal chalcogenides related to large spin-orbit coupling.

scholarly journals Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters

2014 ◽  
Vol 16 (21) ◽  
pp. 9760-9775 ◽  
Author(s):  
R. B. Gerber ◽  
D. Shemesh ◽  
M. E. Varner ◽  
J. Kalinowski ◽  
B. Hirshberg
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Chemical Reactions ◽  
Recent Progress ◽  
Electronic Structure Methods ◽  
Dynamics Simulations ◽  
Semi Empirical ◽  
Trajectory Simulations

Recent progress in “on-the-fly” trajectory simulations of molecular reactions, using different electronic structure methods is discussed, with analysis of the insights that such calculations can provide and of the strengths and limitations of the algorithms available.

Electronic structure of zinc phthalocyanine

1988 ◽  
Vol 66 (9) ◽  
pp. 2313-2324 ◽  
Author(s):  
N. El Khatib ◽  
B. Boudjema ◽  
M. Maitrot ◽  
H. Chermette ◽  
L. Porte
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Molecular Orbital ◽  
Visible Spectrum ◽  
The Other ◽  
Zinc Phthalocyanine ◽  
Similar Calculation ◽  
Model Molecule ◽  
Qualitative Structure ◽  
Semi Empirical

The electronic structure of zinc phthalocyanine is investigated through MSXα computations and XPS experiments. Reasonable argeement is found between the qualitative structure of the molecular orbital diagram and the XPS spectrum. The visible spectrum is also discussed and the calculation is compared to previous semi-empirical computations. On the other hand, it is shown that a similar calculation on the zinc tetraazaporphyrin — selected as a model molecule — cannot be used to interpret the electronic properties of the phthalocyanine.

scholarly journals Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films

Nanomaterials ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 1412
Author(s):  
Anastasiia S. Kholtobina ◽  
Evgenia A. Kovaleva ◽  
Julia Melchakova ◽  
Sergey G. Ovchinnikov ◽  
Alexander A. Kuzubov
Keyword(s):  
Thin Films ◽  
Zinc Oxide ◽  
Electronic Structure ◽  
Quantum Chemistry ◽  
Density Distribution ◽  
Electronic Properties ◽  
Spin Density ◽  
Atomic Layer ◽  
Oxide Substrate ◽  
Atomic And Electronic Structure

The atomic and electronic structure of vanadium phosphide one- to four-atomic-layer thin films and their composites with zinc oxide substrate are modelled by means of quantum chemistry. Favorable vanadium phosphide to ZnO orientation is defined and found to remain the same for all the structures under consideration. The electronic structure of the composites is analyzed in detail. The features of the charge and spin density distribution are discussed.

scholarly journals Interplay between local structure, vibrational and electronic properties on CuO under pressure

2020 ◽  
Vol 22 (42) ◽  
pp. 24299-24309
Author(s):  
Vera Cuartero ◽  
Virginia Monteseguro ◽  
Alberto Otero-de-la-Roza ◽  
Mourad El Idrissi ◽  
Olivier Mathon ◽  
...  
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Properties ◽  
Absorption Spectroscopy ◽  
Local Structure ◽  
X Ray ◽  
X Ray Absorption

X-ray absorption spectroscopy and ab initio calculations unveil the correlation between local, vibrational and electronic structure of CuO under high pressure.

Ab Initio Calculations of Electronic Properties of Al Doped LaMnO3 Perovskite Manganites

2015 ◽  
Vol 754-755 ◽  
pp. 762-765
Author(s):  
A. Chik ◽  
S. Saad ◽  
R.M. Zaki ◽  
F. Che Pa ◽  
C.K. Yeoh
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Fermi Level ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Functional ◽  
Perovskite Manganites ◽  
Functional Theory ◽  
Temperature Range ◽  
Energy Approximation

The electronic structure of the perovskite manganites LaMnO3 and La2/3 Al1/3 MnO3 was presented. The calculations were made within density functional theory (DFT) and PBE exchange correlations energy approximation. It was found that inclusion of Al dopants add additional states near the Fermi level and decreasing the resistivity values for all temperature range.

Photoelectron Spectroscopy Characterization and Computational Modeling of Gadolinium Nitride Thin Films Synthesized by Chemical Vapor Deposition

2015 ◽  
Vol 1729 ◽  
pp. 131-136
Author(s):  
Zane C. Gernhart ◽  
Juan A. Colón Santana ◽  
Lu Wang ◽  
Wai-Ning Mei ◽  
Chin Li Cheung
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
Chemical Vapor Deposition ◽  
Computational Modeling ◽  
Electronic Properties ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Inverse Photoemission ◽  
Gadolinium Nitride

ABSTRACTHere we report our study of the electronic properties of [100]-textured gadolinium nitride (GdN) thin films synthesized using a chemical vapor deposition (CVD) method. The electronic properties of the films were investigated using photoemission and inverse photoemission spectroscopy coupled with computational modeling. Our density functional theory (DFT) calculations suggest that the theoretically predicted half-metallic electronic structure of GdN is likely due to its low density of states (DOS) at the Fermi level. These calculations are supported by our photoemission and inverse photoemission spectroscopic measurements which show a band gap for the prepared films of a few milli-electron volts, seemingly consistent with the predicted electronic structure. Additionally, the use of a CVD gallium nitride capping layer was found to decelerate the surface oxidation of our GdN samples.

Sign in / Sign up

Export Citation Format

Share Document