DFT/TD-DFT study on halogen doping and solvent contributions to the structural and optoelectronic properties of poly[3,6-carbazole] and poly[indolo(3,2-b)-carbazole]

2018 ◽  
Vol 29 (6) ◽  
pp. 1775-1796 ◽  
Author(s):  
S. Gopalakrishnan ◽  
S. Vijayakumar ◽  
R. Shankar
Keyword(s):  
Optoelectronic Properties ◽  
Dft Study ◽  
Td Dft ◽  
Halogen Doping ◽  
Structural And Optoelectronic Properties

scholarly journals Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study

RSC Advances ◽  
2021 ◽  
Vol 11 (44) ◽  
pp. 27570-27582
Author(s):  
Sabir Ali Siddique ◽  
Muhammad Arshad ◽  
Sabiha Naveed ◽  
Muhammad Yasir Mehboob ◽  
Muhammad Adnan ◽  
...  
Keyword(s):  
Solar Cells ◽  
Quantum Chemical ◽  
Dye Sensitized Solar Cells ◽  
Optoelectronic Properties ◽  
Dft Study ◽  
Zinc Phthalocyanine ◽  
Dye Sensitized ◽  
Td Dft ◽  
Quantum Chemical Approach ◽  
Sensitized Solar Cells

We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.

DFT and TD-DFT Assessment of the Structural and Optoelectronic Properties of an Organic–Ag14 Nanocluster

2014 ◽  
Vol 119 (21) ◽  
pp. 5088-5098 ◽  
Author(s):  
Francesco Muniz-Miranda ◽  
Maria Cristina Menziani ◽  
Alfonso Pedone
Keyword(s):  
Optoelectronic Properties ◽  
Td Dft ◽  
Structural And Optoelectronic Properties

Structural and Optoelectronic Properties of the α-, β-, and γ-Glycine Polymorphs and the Glycine Dihydrate Crystal: A DFT Study

2019 ◽  
Vol 19 (9) ◽  
pp. 5204-5217 ◽  
Author(s):  
J. S. Rodríguez ◽  
G. Costa ◽  
M. B. da Silva ◽  
B. P. Silva ◽  
L. J. Honório ◽  
...  
Keyword(s):  
Optoelectronic Properties ◽  
Dft Study ◽  
Structural And Optoelectronic Properties

DFT/TD-DFT Study on the Electronic Structures and Optoelectronic Properties of Several Blue-Emitting Iridium(III) Complexes

2010 ◽  
Vol 114 (24) ◽  
pp. 6559-6564 ◽  
Author(s):  
Lili Shi ◽  
Bo Hong ◽  
Wei Guan ◽  
Zhijian Wu ◽  
Zhongmin Su
Keyword(s):  
Electronic Structures ◽  
Optoelectronic Properties ◽  
Dft Study ◽  
Td Dft

Structural and Optoelectronic Properties of Polycrystalline CdS Thick Film Prepared by Screen Printing

2018 ◽  
Vol 10 (5) ◽  
pp. 05018-1-05018-4
Author(s):  
B. Y. Bagul ◽  
◽  
P. S. Sonawane ◽  
A. Z. Shaikh ◽  
Y. N. Rane ◽  
...  
Keyword(s):  
Thick Film ◽  
Screen Printing ◽  
Optoelectronic Properties ◽  
Structural And Optoelectronic Properties

A DFT study on optoelectronic properties of near-infrared In0.53Ga0.47As (001), (011) and (111) surfaces

2021 ◽  
Vol 149 ◽  
pp. 106771
Author(s):  
Qianglong Fang ◽  
Yang Shen ◽  
Zesen Liu ◽  
Xiaodong Yang ◽  
Shuqin Zhang ◽  
...  
Keyword(s):  
Near Infrared ◽  
Optoelectronic Properties ◽  
Dft Study
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