Computational study of structure, electronic, and microscopic charge transport properties of small conjugated diketopyrrolopyrrole-thiophene molecules

The skeleton of the phenalenyl radical was extended to explore charge-transporting materials. MO-based design strategy successfully leads to graphene-like radicals superior to the phenalenyl radical with different sizes and shapes.

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Computational study on optoelectronic and charge transport properties of diketopyrrolopyrrole-based A–D–A–D–A structure molecules for organic solar cells

Journal of Molecular Modeling ◽

10.1007/s00894-019-4230-1 ◽

2019 ◽

Vol 25 (11) ◽

Cited By ~ 1

Author(s):

Dongmei Luo ◽

Ruifa Jin ◽

Xueli Han ◽

Kexin Li

Keyword(s):

Solar Cells ◽

Charge Transport ◽

Transport Properties ◽

Organic Solar Cells ◽

Computational Study

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A Computational Study of Semiconducting Benzobisthiazoles: Analysis of the Substituent Effects on the Electronic Structure, Solid-State Interactions, and Charge Transport Properties Using DFT Methods

The Journal of Physical Chemistry C ◽

10.1021/jp304892x ◽

2012 ◽

Vol 116 (43) ◽

pp. 22663-22674 ◽

Cited By ~ 11

Author(s):

N. L. Janaki ◽

B. Priyanka ◽

Anup Thomas ◽

K. Bhanuprakash

Keyword(s):

Electronic Structure ◽

Solid State ◽

Charge Transport ◽

Transport Properties ◽

Computational Study ◽

Substituent Effects ◽

Dft Methods

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A Computational Study of Optoelectronic and Charge Transport Properties of Purine Nucleobases Dinucleotides Compounds

10.21203/rs.3.rs-854923/v1 ◽

2021 ◽

Author(s):

Kimberly Madison ◽

Wojciech Kolodziejczyk ◽

Karina Kapusta ◽

Glake Hill

Keyword(s):

Density Functional Theory ◽

Charge Transport ◽

Transport Properties ◽

Gas Phase ◽

Density Functional ◽

Energy Gap ◽

Computational Study ◽

Blue Shift ◽

Functional Theory ◽

Vertical Excitation

Abstract Optoelectronic and charge transport properties of eight novel compounds are presented in this work. Density functional theory B3LYP was utilized to optimize all structures while time-dependent density functional theory was utilized for vertical excitation characteristics. Gas and solvent phases (water, THF, and DCM) were evaluated to gain insight on solid-state and solution processed devices. While the solvent phases enhanced most of the charge transport properties, there was seen a blue-shift in their absorption wavelengths. However, C2, C4, C6, and C8 in THF absorption maxima were the highest and similar to those of the gas phase (605-652 nm). Extension of the polymer size decreased the HOMO-LUMO gap energy with C7 having the lowest energy gap in the gas phase. Although tuning the properties in optoelectronic devices is challenging, these findings will assist with the design of higher quality materials that could surpass the quality of inorganic devices.

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Anisotropic charge transport properties of chrysene derivatives as organic semiconductor: A computational study

Journal of Physical Organic Chemistry ◽

10.1002/poc.3859 ◽

2018 ◽

Vol 31 (10) ◽

pp. e3859 ◽

Cited By ~ 2

Author(s):

Rudranarayan Khatua ◽

Smruti Ranjan Sahoo ◽

Sagar Sharma ◽

R. Thangavel ◽

Sridhar Sahu

Keyword(s):

Charge Transport ◽

Transport Properties ◽

Organic Semiconductor ◽

Computational Study

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Impact of morphology, side-chains, and crystallinity on charge-transport properties of π-extended double helicenes

Physical Chemistry Chemical Physics ◽

10.1039/c8cp06982d ◽

2019 ◽

Vol 21 (2) ◽

pp. 901-914 ◽

Cited By ~ 2

Author(s):

Ilhan Yavuz ◽

Janice B. Lin ◽

K. N. Houk

Keyword(s):

Charge Transport ◽

Transport Properties ◽

Crystal Packing ◽

Computational Study ◽

Side Chain ◽

Side Chains

We report a computational study on the effect of side-chain substitution, heteroaromatic substitution and unique crystal packing on the charge transport and mobility of three double helicene molecules.

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