A theoretical study of the electronic structure and charge transport properties of thieno[2,3-b]benzothiophene based derivatives

2016 ◽  
Vol 18 (12) ◽  
pp. 8401-8411 ◽  
Author(s):  
Lijuan Wang ◽  
Tao Li ◽  
Yuxin Shen ◽  
Yan Song
Keyword(s):  
Electronic Structure ◽  
Charge Transport ◽  
Transport Properties ◽  
Intermolecular Interactions ◽  
Theoretical Study ◽  
Environmental Stability ◽  
Charge Mobility ◽  
High Charge ◽  
Π Stacking

TBT derivatives exhibit good environmental stability and high charge mobility due to their close π-stacking arrangement and multiple intermolecular interactions.

Theoretical study on the charge transport properties of three series of dicyanomethylene quinoidal thiophene derivatives

2019 ◽  
Vol 21 (6) ◽  
pp. 3044-3058 ◽  
Author(s):  
Pan-Pan Lin ◽  
Shou-Feng Zhang ◽  
Ning-Xi Zhang ◽  
Jian-Xun Fan ◽  
Li-Fei Ji ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Transport ◽  
Transport Properties ◽  
Weak Interaction ◽  
Theoretical Study ◽  
Electron Injection ◽  
Terminal Group ◽  
Molecular Packing ◽  
Thiophene Derivatives

The effects of different connection modes on the electronic structure, electron injection ability, air stability and charge transport properties were researched. Further weak interaction was investigated to analyze the influence of terminal group and the different backbone on molecular packing.

Electronic Structure and Charge-Transport Properties of Polythiophene Chains Containing Thienothiophene Units: A Joint Experimental and Theoretical Study

2007 ◽  
Vol 19 (20) ◽  
pp. 4949-4956 ◽  
Author(s):  
Begoña Milián Medina ◽  
Antoine Van Vooren ◽  
Patrick Brocorens ◽  
Johannes Gierschner ◽  
Maxim Shkunov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Transport ◽  
Transport Properties ◽  
Theoretical Study

A theoretical study on a series of polycyclic conjugated hydrocarbons—dinaphthobenzo[1,2:4,5]dicyclobutadienes with tunable charge transport properties by controlling [N]phenylenes and (anti)aromaticity

2019 ◽  
Vol 7 (22) ◽  
pp. 6721-6727
Author(s):  
Hang Yin ◽  
Daoyuan Zheng ◽  
Yan Qiao ◽  
Xiaofang Chen
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Theoretical Study ◽  
Energy Gap ◽  
Conjugated Hydrocarbons ◽  
Polycyclic Conjugated Hydrocarbons

A multi-dimensional relationship founded on the targeted [N] number, the energy gap (Eg) and the aromatic degree was constructed for predicting cyclobutadienoid-containing dinaphthobenzo[1,2:4,5]dicyclobutadienes (DNBDCs) with better charge transport properties.

Ambipolar charge-transport properties in 4,10-dihalogenated anthanthrone crystals: a theoretical study

2015 ◽  
Vol 3 (9) ◽  
pp. 1913-1921 ◽  
Author(s):  
Zeyi Tu ◽  
Xuri Huang ◽  
Yuanping Yi
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Theoretical Study

Good ambipolar charge-transport characteristics have been revealed for the halogenated anthanthrone crystals by DFT and MD calculations.

Charge transport properties of co-evaporated organic–inorganic thin film charge transfer complexes: effects of intermolecular interactions

2020 ◽  
Vol 8 (47) ◽  
pp. 16725-16729
Author(s):  
Dong Shen ◽  
Yan Wu ◽  
Ming-Fai Lo ◽  
Chun-Sing Lee
Keyword(s):  
Thin Film ◽  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Intermolecular Interactions ◽  
Charge Transfer Complexes

Charge transport properties of the organic–inorganic MoO3 : 6T CTC thin film can be dramatically tuned via rubbing. The effects of intermolecular interactions on these changes are studied in detail.

Theoretical study of synergetic effect between halogenation and pyrazine substitutions on transport properties of silylethynylated pentacene

2019 ◽  
Vol 43 (8) ◽  
pp. 3583-3600 ◽  
Author(s):  
Jian-Xun Fan ◽  
Li-Fei Ji ◽  
Ning-Xi Zhang ◽  
Pan-Pan Lin ◽  
Gui-Ya Qin ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Charge Transport ◽  
Transport Properties ◽  
Quantum Tunneling ◽  
Theoretical Study ◽  
Kinetic Monte Carlo ◽  
Synergetic Effect ◽  
Tunneling Effect ◽  
Disorder Effects

Combining quantum-tunneling-effect-enabled hopping theory with kinetic Monte Carlo simulation and dynamic disorder effects, the charge transport properties of a series of N-hetero 6,13-bis(triisopropylsilylethynyl)pentacene (TIPS-PEN) derivatives with halogen substitutions were studied.

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