First principles investigations of a “quasi-one-dimensional” charge-transfer molecular crystal: TTF-2,5Cl2BQ

Carbon nanothreads are one-dimensional materials obtained by controlled compression of aromatic molecules. Benzene and other six-membered ring molecules are normally used as precursors, but recent experiments have shown that carbon...

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Excited state and charge transfer dynamics in gas phase molecule of CH3NH3PbI3: first-principles study

Journal of Molecular Modeling ◽

10.1007/s00894-020-04635-7 ◽

2021 ◽

Vol 27 (2) ◽

Author(s):

Nitika ◽

Shiv Kumar Dixit ◽

Haider Abbas

Keyword(s):

Excited State ◽

Charge Transfer ◽

Gas Phase ◽

First Principles ◽

First Principles Study ◽

Charge Transfer Dynamics

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Rationalizing the control of interfacial charge transfer directions in halide perovskite materials via additives: A first principles investigation

Applied Surface Science ◽

10.1016/j.apsusc.2019.03.149 ◽

2019 ◽

Vol 481 ◽

pp. 1178-1184 ◽

Cited By ~ 6

Author(s):

Fengxi Yu ◽

Lei Zhang ◽

Fan Jiang

Keyword(s):

Charge Transfer ◽

First Principles ◽

Interfacial Charge Transfer ◽

Perovskite Materials ◽

Halide Perovskite ◽

Interfacial Charge

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Twisted One-Dimensional Charge Transfer and Related Y-Shaped Chromophores with a 4H-Pyranylidene Donor: Synthesis and Optical Properties

The Journal of Organic Chemistry ◽

10.1021/acs.joc.0c02438 ◽

2021 ◽

Vol 86 (4) ◽

pp. 3152-3163

Author(s):

Víctor Tejeda-Orusco ◽

Raquel Andreu ◽

Jesús Orduna ◽

Belén Villacampa ◽

Santiago Franco ◽

...

Keyword(s):

Optical Properties ◽

Charge Transfer ◽

One Dimensional

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Determination of magnetic form factors for organic charge-transfer salts: A first-principles investigation

Physical Review B ◽

10.1103/physrevb.90.041101 ◽

2014 ◽

Vol 90 (4) ◽

Cited By ~ 1

Author(s):

Francesc Salvat-Pujol ◽

Harald O. Jeschke ◽

Roser Valentí

Keyword(s):

Charge Transfer ◽

First Principles ◽

Form Factors ◽

Charge Transfer Salts ◽

Magnetic Form Factors

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Interfacial charge transfer and mechanisms of enhanced photocatalysis of an anatase TiO2(0 0 1)-MoS2-graphene nanocomposite: A first-principles investigation

Computational Materials Science ◽

10.1016/j.commatsci.2016.09.014 ◽

2017 ◽

Vol 126 ◽

pp. 43-51 ◽

Cited By ~ 14

Author(s):

Xingye Zeng ◽

Xinyan Xiao ◽

Weiping Zhang ◽

Caixia Wan ◽

Hanlu Wang

Keyword(s):

Charge Transfer ◽

First Principles ◽

Anatase Tio2 ◽

Interfacial Charge Transfer ◽

Graphene Nanocomposite ◽

Interfacial Charge

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Absorption Intensity of Charge-transfer Transition between Ion Radicals in One-dimensional System of Crystalline Ion Radical Salts

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.56.921 ◽

1983 ◽

Vol 56 (3) ◽

pp. 921-922

Author(s):

Yôichi Iida

Keyword(s):

Charge Transfer ◽

Dimensional System ◽

Charge Transfer Transition ◽

Absorption Intensity ◽

One Dimensional

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First-principles study of the quasi-one-dimensional organic-inorganic hybrid perovskites (MV)AI3Cl2 ( MV=methylviologen ; A=Bi,Sb )

Physical Review B ◽

10.1103/physrevb.104.075138 ◽

2021 ◽

Vol 104 (7) ◽

Author(s):

Chao Wang ◽

Yunlin Lei ◽

Winnie Wong-Ng ◽

Qiang Gu ◽

Xingxing Wu ◽

...

Keyword(s):

First Principles ◽

Inorganic Hybrid ◽

One Dimensional ◽

First Principles Study

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Growth direction dependent separate-channel charge transport in organic weak charge-transfer co-crystal of anthracene-DTTCNQ

Materials Horizons ◽

10.1039/d1mh01767e ◽

2022 ◽

Author(s):

Hui Jiang ◽

Jun Ye ◽

Peng Hu ◽

Shengli Zhu ◽

Yanqin Liang ◽

...

Keyword(s):

Charge Transfer ◽

Charge Transport ◽

Electronic Properties ◽

Single Crystals ◽

Organic Semiconductors ◽

Crystal Engineering ◽

Molecular Crystal ◽

Growth Direction ◽

Weak Charge ◽

Separate Channel

Co-crystallization is an efficient way of molecular crystal engineering to tune the electronic properties of organic semiconductors. In this work, we synthesized anthracene-4,8-bis(dicyanomethylene)4,8-dihydrobenzo[1,2-b:4,5-b’]-dithiophene (DTTCNQ) single crystals as a template to...

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