Theoretical insights on morphology and charge transport properties of two-dimensional N,N′-ditridecylperylene-3,4,9,10-tetra carboxylic diimide aggregates

An integrated computational approach, based on molecular dynamics and density functional theory, reveals an interplay between morphology, processing and charge transport properties in layered aggregates of PTCDI-C13.

Download Full-text

Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

New Journal of Chemistry ◽

10.1039/d0nj06000c ◽

2021 ◽

Author(s):

H. R. Mahida ◽

Deobrat Singh ◽

Yogesh Sonvane ◽

Sanjeev K. Gupta ◽

P. B. Thakor ◽

...

Keyword(s):

Density Functional Theory ◽

Charge Transport ◽

Transport Properties ◽

First Principles ◽

Density Functional ◽

Thermoelectric Performance ◽

First Principles Calculations ◽

Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

Download Full-text

Research on charge-transport properties of TTF–TTP derivatives and organic interfaces

RSC Advances ◽

10.1039/c6ra07360c ◽

2016 ◽

Vol 6 (62) ◽

pp. 57057-57068 ◽

Cited By ~ 3

Author(s):

Shi Ya-Rui ◽

Wei hui-ling ◽

Liu Yu-Fang

Keyword(s):

Density Functional Theory ◽

Charge Transport ◽

Transport Properties ◽

Density Functional ◽

Functional Theory ◽

Organic Interfaces

The electronic and charge transport properties of four derivative groups containing nineteen different derivative compounds were theoretically investigated by density functional theory (DFT) based on the Marcus–Hush theory.

Download Full-text

Tunable spectra and charge transfer process of benzodifurandione-based polymer by sulfur substitution

RSC Advances ◽

10.1039/c4ra16147e ◽

2015 ◽

Vol 5 (24) ◽

pp. 18492-18500 ◽

Cited By ~ 9

Author(s):

Chaofan Sun ◽

Dawei Qi ◽

Yuanzuo Li ◽

LinPo Yang

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Charge Transport ◽

Transport Properties ◽

Transfer Process ◽

Ground State ◽

Density Functional ◽

Charge Transfer Process ◽

Functional Theory ◽

Ground State Geometry

The ground state geometry, optical and charge transport properties of benzodifurandione-based PPV (BDPPV) have been studied with density functional theory methods.

Download Full-text

Two dimensional porous frameworks of graphyne family as therapeutic delivery vehicles for Idarubicin biomolecule in silico: Density functional theory and molecular dynamics simulation

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.114334 ◽

2020 ◽

Vol 319 ◽

pp. 114334

Author(s):

Mahnaz Shahabi ◽

Heidar Raissi

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

In Silico ◽

Density Functional ◽

Dynamics Simulation ◽

Two Dimensional ◽

Functional Theory ◽

Therapeutic Delivery ◽

Delivery Vehicles

Download Full-text

BN-decorated graphene nanoflakes with tunable opto-electronic and charge transport properties

Journal of Materials Chemistry C ◽

10.1039/c3tc32486a ◽

2014 ◽

Vol 2 (16) ◽

pp. 2918-2928 ◽

Cited By ~ 27

Author(s):

Somananda Sanyal ◽

Arun K. Manna ◽

Swapan K. Pati

Keyword(s):

Density Functional Theory ◽

Charge Transport ◽

Transport Properties ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

Intrinsic Properties ◽

Functional Theory ◽

Graphene Nanoflakes ◽

Boron Nitrogen

The electronic structures, optical and charge transport properties of various boron–nitrogen (BN) substituted hexagonal graphene nanoflakes (h-GNFs) are investigated with the aim of tailoring the intrinsic properties of pristine h-GNFs using first-principles density functional theory.

Download Full-text

C2N: an excellent two-dimensional monolayer membrane for He separation

Journal of Materials Chemistry A ◽

10.1039/c5ta05700k ◽

2015 ◽

Vol 3 (42) ◽

pp. 21351-21356 ◽

Cited By ~ 93

Author(s):

Lei Zhu ◽

Qingzhong Xue ◽

Xiaofang Li ◽

Tiantian Wu ◽

Yakang Jin ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Md Simulations ◽

Separation Performance ◽

Two Dimensional ◽

Functional Theory

Using the first-principles density functional theory (DFT) and molecular dynamics (MD) simulations, we investigate the He separation performance of a porous C2N monolayer synthesized recently.

Download Full-text

Computational design of high efficiency nonplanar tri-s-triazine-based ambipolar host materials for phosphorescent blue emitters

Physical Chemistry Chemical Physics ◽

10.1039/c6cp06230j ◽

2016 ◽

Vol 18 (48) ◽

pp. 33009-33020 ◽

Cited By ~ 2

Author(s):

Zhaomin Nie ◽

Zhirui Mai ◽

Yiming Peng ◽

Kaiping Chen ◽

Yiyun Zhang ◽

...

Keyword(s):

Density Functional Theory ◽

Charge Transport ◽

Transport Properties ◽

Density Functional ◽

High Efficiency ◽

Computational Design ◽

Functional Theory ◽

Host Materials ◽

Blue Emitters

A series of nonplanar tri-s-triazine-based molecules were designed, and their optical, electronic, and charge transport properties as ambipolar host materials for blue electrophosphorescence emitters were explored by density functional theory.

Download Full-text

The Bimetallic and the Anchoring Group Effects on both the Optical and Charge Transport Properties of Hexaphyrin Amethyrin

New Journal of Chemistry ◽

10.1039/d1nj00091h ◽

2021 ◽

Author(s):

Merlys Borges-Martínez ◽

Nicolás Montenegro-Pohlhammer ◽

Gloria Cardenas-Jiron

Keyword(s):

Density Functional Theory ◽

Charge Transport ◽

Transport Properties ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

The Density Functional Theory ◽

Anchoring Group ◽

Group Effects

In the present work, we performed a theoretical study at the density functional theory (DFT) level of both the optical and the charge transport properties in a series of molecular...

Download Full-text

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.

Download Full-text