Theoretical investigations into the charge transfer properties of thiophene α-substituted naphthodithiophene diimides: excellent n-channel and ambipolar organic semiconductors

2017 ◽  
Vol 19 (21) ◽  
pp. 13978-13993 ◽  
Author(s):  
Li-Fei Ji ◽  
Jian-Xun Fan ◽  
Shou-Feng Zhang ◽  
Ai-Min Ren
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Organic Semiconductors ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Theoretical Investigations ◽  
Transfer Properties

The effects of substituents at the thiophene α-position of NDTI on the electronic structures, stability, molecular packing and the charge transport properties were investigated using quantum chemical methods.

THEORETICAL INVESTIGATIONS OF THE CHARGE TRANSFER PROPERTIES IN OLIGOTHIOPHENE DERIVATIVES

2012 ◽  
Vol 11 (03) ◽  
pp. 631-640 ◽  
Author(s):  
AHMAD IRFAN ◽  
ABDULLAH G. AL-SEHEMI ◽  
ABDULLAH M. ASIRI
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Chain Length ◽  
Energy Gap ◽  
Reorganization Energy ◽  
Theoretical Investigations ◽  
Reorganization Energies ◽  
Transfer Properties

The structures of 5,5′-bis(naphth-2-yl)- 2,2′-bithiophene (NaT2), 5,5″-bis(naphth-2-yl)-2,2′:5′,2′-terthiophene (NaT3), 5,5‴-bis(naphth-2-yl)-2,2′:5′,2″:5″,2‴-tetrathiophene (NaT4), 5,5″″-bis(naphth-2-yl)-2,2′:5′,2″:5″,2‴:5‴,2″″-quinquethiophene (NaT5) and 5,5′″″-bis(naphth-2-yl)-2,2′:5′,2″:5″,2‴:5‴,2″″:5″″,2′″″-sexithiophene (NaT6) have been optimized at PBE1PBE/6-31G* level of theory. By increasing the chain length (thiophene units) energy gap decreases. The hole reorganization energy also decreases from NaT2–NaT6 . We have observed that mobility of NaT5 and NaT6 can be enhanced by minimizing the polarization and relaxation. The end-capped naphthyl groups have been rotated from 0°–60° in the case study of NaT2 , it was found that hole reorganization energy increases with the increment in angle. Furthermore the charge transport properties of 5,5′-bis(thionaphth-2-yl)-2,2′-bithiophene (TNT2), 5,5″-bis(thionaphth-2-yl)-2,2′:5′,2″-terthiophene (TNT3), and 5,5‴-bis(thionaphth-2-yl)-2,2′:5′,2″:5″,2‴-quaterthiophene (TNT4) have been investigated at the same level of theory. It has been studied that cis isomers have higher hole reorganization energies as compared to trans ones thus these isomers would diminish the mobility.

scholarly journals Charge transfer properties of two polymorphs of luminescent (2-fluoro-3-pyridyl)(2,2′-biphenyl)borinic 8-oxyquinolinate

2014 ◽  
Vol 16 (41) ◽  
pp. 22762-22774 ◽  
Author(s):  
Grzegorz Wesela-Bauman ◽  
Sergiusz Luliński ◽  
Janusz Serwatowski ◽  
Krzysztof Woźniak
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
System P ◽  
Transfer Properties

First example of polymorphism and its impact on the charge transport properties of a model borinic quinolinate system.

Hydrostatic pressure effect on charge transport properties of phenacene organic semiconductors

2016 ◽  
Vol 18 (20) ◽  
pp. 13888-13896 ◽  
Author(s):  
Thao P. Nguyen ◽  
Ji Hoon Shim
Keyword(s):  
Charge Transfer ◽  
Hydrostatic Pressure ◽  
Charge Transport ◽  
Transport Properties ◽  
Organic Semiconductors ◽  
Electron Mobility ◽  
Pressure Effect ◽  
Applied Pressure ◽  
Dft Study ◽  
Classical Charge

A detailed DFT study on the effect of applied pressure on the hole and electron mobility of phenacene organic semiconductors using Marcus classical charge transfer theory.

scholarly journals Energetic Degeneracy and Electronic Structures of Germanium Trimers Doped with Titanium

2020 ◽  
Author(s):  
Le Nhan Pham ◽  
Salvy P. Russo
Keyword(s):  
Experimental Data ◽  
Excited States ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Electronic Transitions ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Experimental Group ◽  
Comparison With Experimental Data

Several quantum chemical methods including CASSCF/CASPT2, CCSD(T)-F12, and DFT were used to study electronic structures and excited states of germanium trimers singly doped with titanium. All necessary parameters and calculations process are reported in the text. The conclusion on electronic transitions causing anion photoelectron bands was made by analysis of electronic structures and comparison with experimental data (reported by an experimental group).

Understanding the luminescence properties of Cu(i) complexes: a quantum chemical perusal

2020 ◽  
Vol 22 (41) ◽  
pp. 23530-23544
Author(s):  
Nora Lüdtke ◽  
Jelena Föller ◽  
Christel M. Marian
Keyword(s):  
Excited State ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Luminescence Properties ◽  
Chemical Methods ◽  
Coordination Numbers ◽  
Quantum Chemical Methods

Electronic structures and excited-state properties of Cu(i) complexes with varying coordination numbers have been investigated by means of advanced quantum chemical methods.

Isomeric organic semiconductors containing fused-thiophene cores: molecular packing and charge transport

2018 ◽  
Vol 20 (19) ◽  
pp. 13171-13177 ◽  
Author(s):  
Dongfeng Dang ◽  
Pei Zhou ◽  
Yong Wu ◽  
Yanzi Xu ◽  
Ying Zhi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Liquid Crystalline ◽  
Molecular Packing ◽  
Transfer Properties

Isomeric TF1 and TF2 with fused-thiophene cores were developed to investigate their molecular packing properties, liquid crystalline properties and also charge transfer properties.

Revealing the mechanism of contrasting charge transport properties for phenyl and thienyl substituent organic semiconductors

2019 ◽  
Vol 21 (8) ◽  
pp. 4641-4649 ◽  
Author(s):  
Yanan Zhu ◽  
Xianzhe Zeng ◽  
Tianchen Fu ◽  
Yang Cao ◽  
Hong Meng
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Organic Semiconductors ◽  
Steric Hindrance ◽  
Transfer Performance

The influence of steric hindrance and HOMO overlap on charge transfer performance for phenyl and thienyl substituent organic semiconductors.

scholarly journals Energetic Degeneracy and Electronic Structures of Germanium Trimers Doped with Titanium

2020 ◽  
Author(s):  
Le Nhan Pham ◽  
Salvy P. Russo
Keyword(s):  
Experimental Data ◽  
Excited States ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Electronic Transitions ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Experimental Group ◽  
Comparison With Experimental Data

Several quantum chemical methods including CASSCF/CASPT2, CCSD(T)-F12, and DFT were used to study electronic structures and excited states of germanium trimers singly doped with titanium. All necessary parameters and calculations process are reported in the text. The conclusion on electronic transitions causing anion photoelectron bands was made by analysis of electronic structures and comparison with experimental data (reported by an experimental group).

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