DFT study of the effect of fluorine atoms on the crystal structure and semiconducting properties of poly(arylene-ethynylene) derivatives

2016 ◽  
Vol 144 (15) ◽  
pp. 154902 ◽  
Author(s):  
Mónica Moral ◽  
Gregorio García ◽  
Andrés Garzón ◽  
José M. Granadino-Roldán ◽  
Manuel Fernández-Gómez
Keyword(s):  
Crystal Structure ◽  
Dft Study ◽  
Semiconducting Properties

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

scholarly journals Synthesis, Crystal Structure, DFT Study of m-Methoxy-N′-(3-Methoxybenzoyl)-N-Phenylbenzohydrazide

Crystals ◽  
2017 ◽  
Vol 7 (1) ◽  
pp. 19 ◽  
Author(s):  
Ifzan Arshad ◽  
Javeria Yameen ◽  
Aamer Saeed ◽  
Jonathan White ◽  
Fernando Albericio
Keyword(s):  
Crystal Structure ◽  
Dft Study

DFT study on the crystal structure, optoelectronic, and thermoelectric properties of lead-free inorganic A2PdBr6 (A = K, Rb, and Cs) perovskites

2021 ◽  
pp. 103061
Author(s):  
Mohammed Alaa Bousahla ◽  
Muhammad Faizan ◽  
Taieb Seddik ◽  
Saad Bin Omran ◽  
Houari Khachai ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Thermoelectric Properties ◽  
Lead Free ◽  
Dft Study

SYNTHESIS, CHARACTERIZATION, CRYSTAL STRUCTURE, AND DFT STUDY OF N-(2-METHOXY-5- (4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL) PYRIDIN-3-YL)CYCLOPROPANESULFONAMIDE

2021 ◽  
Vol 62 (10) ◽  
pp. 1543-1550
Author(s):  
J.-J. Chen ◽  
P.-Y. Huang ◽  
Z.-S. Yang ◽  
X.-Z. Cai ◽  
Y. Shi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Study

scholarly journals Erratum to: Synthesis, Crystal Structure, and DFT Study of 4-(3,5-Dimethylisoxazol-4-YL)benzene-1,2-Diol

2019 ◽  
Vol 60 (9) ◽  
pp. 1529-1529
Author(s):  
D. Long ◽  
Y. Qin ◽  
Q. Wu ◽  
X. Zou ◽  
Z. Zhou
Keyword(s):  
Crystal Structure ◽  
Dft Study

scholarly journals Synthesis, Crystal Structure, and DFT Study of Two New Dinuclear Copper(I) Complexes Bearing Ar-BIAN Ligands Functionalized with NO2 Groups

2020 ◽  
Vol 2020 (30) ◽  
pp. 2900-2911
Author(s):  
Mani Outis ◽  
Vitor Rosa ◽  
César A. T. Laia ◽  
João Carlos Lima ◽  
Sónia Barroso ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Study ◽  
Dinuclear Copper
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