Electronic structure near the Fermi level of the organic semiconductor copper phthalocyanine

Structural optimization, magnetic ground state and electronic structure calculations of tetragonal PbMnO3have been carried out using local density approximation (LDA) implementations of density functional theory (DFT). Structural optimizations were done on tetragonal P4mm (non-centrosymmetric) and P4/mmm (centrosymmetric) structures using experimental lattice parameters and our results indicate that P4mm is more stable than P4/mmm. In order to determine the stable magnetic ground state of PbMnO3, total energies for different magnetic configurations such as nonmagnetic (NM), ferromagnetic (FM) and antiferromagnetic (AFM) were computed for both P4mm and P4/mmm structures. The total energy results reveal that the FM non-centrosymmetric structure is found to be the most stable magnetic ground state. The electronic band structure, density of states (DOS) and the electron localization function (ELF) were calculated for the stable FM structure. ELF revealed the distorted non-centrosymmetric structure. The band structure and DOS for the majority spins of FM PbMnO3showed no band gap at the Fermi level. However, a gap opens up at the Fermi level in minority spin channel suggesting that it could be a half-metal and a potential spintronic candidate.

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Interfacial electronic structure of copper phthalocyanine and copper hexadecafluorophthalocyanine studied by photoemission

Applied Physics Letters ◽

10.1063/1.2198484 ◽

2006 ◽

Vol 88 (17) ◽

pp. 173513 ◽

Cited By ~ 100

Author(s):

K. M. Lau ◽

J. X. Tang ◽

H. Y. Sun ◽

C. S. Lee ◽

S. T. Lee ◽

...

Keyword(s):

Electronic Structure ◽

Copper Phthalocyanine ◽

Interfacial Electronic Structure

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Interface electronic structure between organic semiconductor film and electrode metal probed by photoelectron yield spectroscopy

Organic Electronics ◽

10.1016/j.orgel.2011.11.024 ◽

2012 ◽

Vol 13 (2) ◽

pp. 309-319 ◽

Cited By ~ 22

Author(s):

Kaname Kanai ◽

Masato Honda ◽

Hisao Ishii ◽

Yukio Ouchi ◽

Kazuhiko Seki

Keyword(s):

Electronic Structure ◽

Organic Semiconductor ◽

Semiconductor Film ◽

Electrode Metal

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Synthesis, crystal and electronic structure of BaLi2Cd2Ge2

Zeitschrift für Naturforschung B ◽

10.1515/znb-2021-0114 ◽

2021 ◽

Vol 0 (0) ◽

Author(s):

Sviatoslav Baranets ◽

Alexander Ovchinnikov ◽

Svilen Bobev

Keyword(s):

Crystal Structure ◽

Electronic Structure ◽

Fermi Level ◽

Structure Type ◽

Layered Crystal ◽

Electronic Density ◽

Electronic Band ◽

Cell Parameters ◽

Layered Crystal Structure ◽

Electronic Band Gap

Abstract A new quaternary germanide has been synthesized and structurally characterized. BaLi2Cd2Ge2 adopts the rhombohedral CaCu4P2 structure type (Pearson code hR7; space group R 3 ‾ m $R‾{3}m$ , Z = 3) with unit cell parameters a = 4.5929(6) and c = 26.119(5) Å. Structure refinements from single-crystal X-ray diffraction data demonstrate that the layered crystal structure can be regarded as an ordered quaternary variant of the ternary archetype; structural parallels to layered pnictides and binary germanides can also be drawn. The layered crystal structure is characterized by the absence of direct Ge–Ge and Cd–Cd homoatomic bonds, which suggests that BaLi2Cd2Ge2 should be classified as a Zintl phase, according to the formulation (Ba2+)(Li+)2(Cd2+)2(Ge4−)2. Electronic structure calculations show that the Fermi level crosses a distinct peak in the DOS, although the presence of an electronic band gap or a dip in the electronic density of states at the Fermi level is expected based on the electron partitioning.

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Ab initio study of the electronic structure of the crystalline high-mobility organic semiconductor 1,4-diiodobenzene

The Journal of Chemical Physics ◽

10.1063/1.2335440 ◽

2006 ◽

Vol 125 (7) ◽

pp. 074702 ◽

Cited By ~ 9

Author(s):

Brett Ellman

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Organic Semiconductor ◽

High Mobility ◽

Ab Initio Study

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Understanding the Electronic Structure of Metal/SAM/Organic−Semiconductor Heterojunctions

ACS Nano ◽

10.1021/nn9010494 ◽

2009 ◽

Vol 3 (11) ◽

pp. 3513-3520 ◽

Cited By ~ 41

Author(s):

Ferdinand Rissner ◽

Gerold M. Rangger ◽

Oliver T. Hofmann ◽

Anna M. Track ◽

Georg Heimel ◽

...

Keyword(s):

Electronic Structure ◽

Organic Semiconductor ◽

Structure Of Metal ◽

Semiconductor Heterojunctions

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Modification on the Unoccupied Electronic Structure of Organic Semiconductor by Alkali Metal

MRS Proceedings ◽

10.1557/proc-1029-f03-34 ◽

2007 ◽

Vol 1029 ◽

Author(s):

Huanjun Ding ◽

Kiwan Park ◽

Yongli Gao

Keyword(s):

Electronic Structure ◽

Alkali Metal ◽

Direct Evidence ◽

Copper Phthalocyanine ◽

Photoemission Spectroscopy ◽

Inverse Photoemission ◽

Lowest Unoccupied Molecular Orbital ◽

Inverse Photoemission Spectroscopy ◽

Doping Ratio ◽

Gap State

AbstractWe have investigated the evolution of both the occupied and unoccupied states for alkali metal (Cs and Na) doped Copper-Phthalocyanine (CuPc) with photoemission and inverse photoemission spectroscopy. As the doping ratio increases, the lowest unoccupied molecular orbital (LUMO) of CuPc shifts downward, reaching the Fermi level. After the saturation, the LUMO intensity decreases monotonically, while a gap state grows in the valence spectra, which gives direct evidence for the origin of the doping-induced gap state in CuPc molecules.

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Relation between oxygen stoichiometry and thermodynamic properties and the electronic structure of nonstoichiometric perovskite La0.6Sr0.4CoO3−δ

Physical Chemistry Chemical Physics ◽

10.1039/c6cp05435h ◽

2016 ◽

Vol 18 (42) ◽

pp. 29543-29548 ◽

Cited By ~ 6

Author(s):

S. F. Bychkov ◽

A. G. Sokolov ◽

M. P. Popov ◽

A. P. Nemudry

Keyword(s):

Electronic Structure ◽

Thermodynamic Properties ◽

Fermi Level ◽

Electronic States ◽

Oxygen Activity ◽

Oxygen Stoichiometry ◽

Itinerant Electron ◽

Electron Model ◽

Density Of Electronic States

Within the framework of the itinerant electron model, the dependence of the oxide nonstoichiometry on the oxygen activity was related to the density of electronic states near the Fermi level.

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