The Role of Delocalization Energy on Superhalogen Property: The Electron Affinity of , , and (X=O, S, and Se)

2020 ◽  
Vol 5 (13) ◽  
pp. 3859-3873
Author(s):  
Hossein Farrokhpour ◽  
Mostafa Yousefvand ◽  
Hassan Hadadzadeh ◽  
Hamidreza Jouypazadeh
Keyword(s):  
Electron Affinity ◽  
Delocalization Energy

scholarly journals Band alignment of monolayer CaP3, CaAs3, BaAs3 and the role of p–d orbital interactions in the formation of conduction band minima

2021 ◽  
Vol 23 (12) ◽  
pp. 7418-7425
Author(s):  
Magdalena Laurien ◽  
Himanshu Saini ◽  
Oleg Rubel
Keyword(s):  
Electronic Structure ◽  
Conduction Band ◽  
Electron Affinity ◽  
Band Alignment ◽  
Orbital Interactions

We calculate the band alignment of the newly predicted phosphorene-like puckered monolayers with G0W0 according to the electron affinity rule and examine trends in the electronic structure. Our results give guidance for heterojunction design.

scholarly journals Interface excitons inKrmNeNclusters: The role of electron affinity in the formation of electronic structure

2004 ◽  
Vol 69 (12) ◽  
Author(s):  
A. Kanaev ◽  
L. Museur ◽  
F. Edery ◽  
T. Laarmann ◽  
T. Möller
Keyword(s):  
Electronic Structure ◽  
Electron Affinity

Photochemical Reactions with Electron Transfer

1968 ◽  
Vol 23 (8) ◽  
pp. 1127-1130 ◽  
Author(s):  
Tadeusz Latowski
Keyword(s):  
Electron Transfer ◽  
Interaction Energy ◽  
Electron Affinity ◽  
Photochemical Reactions ◽  
Hydrogen Halide ◽  
Quantum Yields ◽  
Methanolic Solution ◽  
Transition Moments

Quantum yields of hydrogen halide formation upon irradiation (λ=313 nm) of N,N-dimethylaniline together with different benzene halogen-derivatives in methanolic solution have been measured. In the discussion attention has been paid not only to relations between quantum yields of hydrogen halide and electron affinity of the acceptor, but also to the role of the interaction energy between transition moments in a heteropolar excimer.

The Role of Electron Affinity in Determining Whether Fullerenes Catalyze or Inhibit Photooxidation of Polymers for Solar Cells

2012 ◽  
Vol 2 (11) ◽  
pp. 1351-1357 ◽  
Author(s):  
Eric T. Hoke ◽  
I. T. Sachs-Quintana ◽  
Matthew T. Lloyd ◽  
Isaac Kauvar ◽  
William R. Mateker ◽  
...  
Keyword(s):  
Solar Cells ◽  
Electron Affinity

The Role of Linear Alkyl and Alkoxy Side Chains in the Modulation of the Structure and Electrical Properties of Bithiophene:a Theoretical Study

2010 ◽  
Vol 63 (8) ◽  
pp. 1297 ◽  
Author(s):  
Gregorio Garcia ◽  
Andrés Garzón ◽  
José M. Granadino-Roldán ◽  
Mónica Moral ◽  
M. Paz Fernández-Liencres ◽  
...  
Keyword(s):  
Electrical Properties ◽  
Molecular Orbital ◽  
Theoretical Perspective ◽  
Reorganization Energy ◽  
Alkyl Derivatives ◽  
Highest Occupied Molecular Orbital ◽  
Delocalization Energy ◽  
Lowest Unoccupied Molecular Orbital ◽  
Homo Lumo

In the present work, we have studied from a theoretical perspective the geometry and electronic properties of 2,2′-bithiophene (BT) and its derivatives 3,4′-alkyl-2,2′-bithiophene (3,4′ABT) and 3,4′-alkoxy-2,2′-bithiophene (3,4′OABT). Properties such as planarity, bond lengths, electron density, highest occupied molecular orbital → lowest unoccupied molecular orbital (HOMO → LUMO) excitation energy and π-delocalization energy, which are related to the electrical conductivity, were calculated and analyzed as a function of both the nature and length of the substituent. The oxidation process was also studied for the single-polaronic state. The ionization potential and the intramolecular reorganization energy were calculated following the semiclassical Marcus treatment. As a conclusion, the introduction of alkoxy chains in 3,4′-positions improves the electrical properties with respect to the bithiophene molecule and the corresponding alkyl derivatives.

scholarly journals Molecular insights into photostability of fluorinated organic photovoltaic blends: role of fullerene electron affinity and donor–acceptor miscibility

2020 ◽  
Vol 4 (11) ◽  
pp. 5721-5731
Author(s):  
Colin P. Brook ◽  
Goutam Paul ◽  
Vinila Nellissery Viswanathan ◽  
Sandeep Satyanarayana ◽  
Kumar M. Panidhara ◽  
...  
Keyword(s):  
Electron Affinity ◽  
Organic Photovoltaic ◽  
Donor Acceptor

Perfluoroalkylfullerenes stabilize OPV donor polymers towards photodegradation, but the effect is dependent on intimate mixing in the blend.

Role of oxygen in semiconductor negative electron affinity photocathodes

2002 ◽  
Vol 20 (6) ◽  
pp. 2721 ◽  
Author(s):  
Francisco Machuca ◽  
Zhi Liu ◽  
Yun Sun ◽  
P. Pianetta ◽  
W. E. Spicer ◽  
...  
Keyword(s):  
Electron Affinity ◽  
Negative Electron Affinity
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