Complete description of ionization energy and electron affinity in organic solids: Determining contributions from electronic polarization, energy band dispersion, and molecular orientation

2015 ◽  
Vol 92 (7) ◽  
Author(s):  
Hiroyuki Yoshida ◽  
Kazuto Yamada ◽  
Jun'ya Tsutsumi ◽  
Naoki Sato
Keyword(s):  
Electron Affinity ◽  
Energy Band ◽  
Ionization Energy ◽  
Molecular Orientation ◽  
Electronic Polarization ◽  
Organic Solids ◽  
Polarization Energy ◽  
Band Dispersion

scholarly journals Evaluation of electronic polarization energy in oligoacene molecular crystals using the solvated supermolecular approach

2017 ◽  
Vol 19 (22) ◽  
pp. 14453-14461 ◽  
Author(s):  
Tao Xu ◽  
Wenliang Wang ◽  
Shiwei Yin ◽  
Yun Wang
Keyword(s):  
Wave Function ◽  
Ionization Potential ◽  
Electron Affinity ◽  
Continuum Model ◽  
Solid Phase ◽  
Molecular Crystals ◽  
Polarizable Continuum Model ◽  
Electronic Polarization ◽  
Polarization Energy ◽  
Polarizable Continuum

The solvated supermolecular approach, i.e., block-localized wave function coupled with polarizable continuum model (BLW/PCM), was proposed to calculate molecular ionization potential (IP), electron affinity (EA) in the solid phase, and related electronic polarization.

scholarly journals Augmented the Structure, Electronic and Optical Characteristics of PEO Doped NiO for Electronics Applications

2021 ◽  
Vol 22 (3) ◽  
pp. 501-508
Author(s):  
Huda Bukheet Hassan ◽  
Hayder M. Abduljalil ◽  
Ahmed Hashim
Keyword(s):  
Electrical Properties ◽  
Dft Calculations ◽  
Electron Affinity ◽  
Energy Band ◽  
Ionization Energy ◽  
Energy Gap ◽  
Optical And Electrical Properties ◽  
Electrical Characteristics ◽  
Energy Band Gap ◽  
Homo And Lumo

This paper aims to investigate the structural, optical and electrical properties of PEO doped with NiO. The DFT calculations have been performed using Gaussian 09 package of programs. The calculated electronic properties included the total energy, HOMO and LUMO energies, energy gap, ionization energy, electron affinity, electronegativity, electrochemical hardness, electronic softness and electrophilic index. The obtained results showed that the doping PEO with NiO improved the structural, optical, electronic and electrical characteristics where the energy band gap decreases about 67.4% with addition of NiO which make the (PEO-NiO) composites are promising materials for flexible optoelectronics fields in the development of electronics applications.

An interpretation on the thermodynamic properties of liquid Pb–Te alloys

2020 ◽  
Vol 39 (1) ◽  
pp. 297-303
Author(s):  
Toru Akasofu ◽  
Masanobu Kusakabe ◽  
Shigeru Tamaki
Keyword(s):  
Thermodynamic Properties ◽  
Electron Affinity ◽  
Ionization Energy ◽  
Narrow Band ◽  
Structural Information ◽  
Lead Telluride ◽  
Liquid Lead ◽  
Metallic State ◽  
Ternary Solution ◽  
Conduction Electrons

AbstractThe bonding character of liquid lead telluride \text{PbTe} is thermodynamically investigated in detail. Its possibility as an ionic melt composed of cation {\text{Pb}}^{2+} and anion {\text{Te}}^{2-} is not acceptable, by comparing the ionization energy of \text{Pb} atom, electron affinity of \text{Te} atom and the ionic bonding energy due to the cation {\text{Pb}}^{2+} and anion {\text{Te}}^{2-} with the help of structural information. Solid lead telluride PbTe as a narrow band gap semiconductor might yield easily the overlapping of the tail of valence band and that of conduction one. And on melting, it becomes to an ill-conditioned metallic state, which concept is supported by the electrical behaviors of liquid Pb–Te alloys observed by the present authors. As structural information tells us about the partial remain of some sorts of covalent-type mono-dipole and poly-dipole of the molecule \text{PbTe}, all systems are thermodynamically explained in terms of a mixture of these molecules and cations {\text{Pb}}^{4+} and {\text{Te}}^{2+} and a small amount of the conduction electrons are set free from these elements based on the ternary solution model.

Synthesis and characterization of solution processable, high electron affinity molecular dopants

2021 ◽  
Author(s):  
Jan Saska ◽  
Nikolay E. Shevchenko ◽  
Goktug Gonel ◽  
Zaira I. Bedolla-Valdez ◽  
Rachel M. Talbot ◽  
...  
Keyword(s):  
Electron Affinity ◽  
Ionization Energy ◽  
Synthesis And Characterization ◽  
High Electron ◽  
High Electron Affinity ◽  
High Ionization ◽  
Solution Processable

New organic-soluble dopants have record high electron affinity values and show outstanding doping performance with high ionization energy co-polymers.

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