Theoretical study on the molecular stacking interactions and charge transport properties of triazasumanene crystals – from explanation to prediction

2021 ◽  
Author(s):  
Xi Chen ◽  
Hidehiro Sakurai ◽  
Huan Wang ◽  
Simeng Gao ◽  
Hong-Da Bi ◽  
...  
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Molecular Interactions ◽  
Theoretical Study ◽  
Stacking Interactions ◽  
Dimer Model ◽  
Molecular Stacking

Different molecular interactions in triazasumanene racemic and homochiral crystals were investigated by a simple dimer model.

The impact of molecular stacking interactions on the electronic structure and charge transport properties in distyrylbenzene (DSB-) based D–A complexes: a theoretical study

RSC Advances ◽  
2015 ◽  
Vol 5 (59) ◽  
pp. 47681-47691 ◽  
Author(s):  
Xi Chen ◽  
Fu-Quan Bai ◽  
Hai-Tao Wang ◽  
Hong-Xing Zhang ◽  
Yongan Tang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Charge Transport ◽  
Density Functional ◽  
Theoretical Study ◽  
Stacking Interactions ◽  
Functional Theory ◽  
The Impact ◽  
Molecular Stacking

Comparison and prediction of the D–A configuration and electrical/optical properties of three mixed-stack D–A cocrystal complexes have been investigated by density functional theory.

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.

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.

What could be the Highest Hopping Mobility in Organic Thin-Film Transistors?

MRS Advances ◽  
2016 ◽  
Vol 1 (38) ◽  
pp. 2659-2664
Author(s):  
Varsha Rani ◽  
Akanksha Sharma ◽  
Subhasis Ghosh
Keyword(s):  
Thin Film ◽  
Charge Transport ◽  
Transport Properties ◽  
Thin Film Transistors ◽  
Weak Coupling ◽  
Theoretical Study ◽  
Schottky Diodes ◽  
Organic Thin Film Transistors ◽  
Electronic Coupling ◽  
Organic Thin Film

ABSTRACTCharge transport properties of pentacene have been investigated by a joint experimental and theoretical study. The growth of pentacene on the substrates shows mainly two different polymorphic phases, a bulk phase and a thin-film phase. The thin-film phase is crucial for the charge transport in two-terminal and three-terminal devices such as organic Schottky diodes and organic thin film transistors, respectively. Experimentally, mobility in two-terminal devices is less by five orders of magnitude than that in three-terminal devices. We show here that this difference can be explained on the basis of strong electronic coupling between molecular dimers located in the ab-plane and relatively weak coupling between the planes (along the c-axis).

A theoretical study on the charge transport properties of DNA

2017 ◽  
Vol 42 ◽  
pp. 244-255 ◽  
Author(s):  
Jingyu Qian ◽  
Leijing Liu ◽  
Bin Xu ◽  
Wenjing Tian
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Theoretical Study
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