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

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.

scholarly journals DFT and TD-DFT Study of Bis[2-(5-Amino-[1,3,4]-Oxadiazol-2-yl) Phenol](Diaqua)M(II) Complexes [M = Cu, Ni and Zn]: Electronic Structures, Properties and Analyses

2015 ◽  
Vol 03 (03) ◽  
pp. 29-44 ◽  
Author(s):  
Nyiang Kennet Nkungli ◽  
Julius Numbonui Ghogomu ◽  
Ludovid Ngouo Nogheu ◽  
Shridhar Ramachandra Gadre
Keyword(s):  
Electronic Structures ◽  
Dft Study ◽  
Td Dft

DFT and TD-DFT study on the electronic structures and phosphorescent properties of 6-phenyl-2,2′-bipyridine tridentate iridium(iii) complexes and their isomer

2012 ◽  
Vol 41 (27) ◽  
pp. 8441 ◽  
Author(s):  
Fu-Quan Bai ◽  
Jian Wang ◽  
Bao-Hui Xia ◽  
Qing-Jiang Pan ◽  
Hong-Xing Zhang
Keyword(s):  
Electronic Structures ◽  
Dft Study ◽  
Td Dft

DFT and TD-DFT Study on the Electronic Structures and Phosphorescent Properties of a Series of Heteroleptic Iridium(III) Complexes

2014 ◽  
Vol 33 (13) ◽  
pp. 3300-3308 ◽  
Author(s):  
Xiaohong Shang ◽  
Deming Han ◽  
Qing Zhan ◽  
Gang Zhang ◽  
Dongfeng Li
Keyword(s):  
Electronic Structures ◽  
Dft Study ◽  
Td Dft

Electronic structures and spectroscopic properties of benzoporphyrin protolytic species: A TD-DFT study

2013 ◽  
Vol 1020 ◽  
pp. 173-179 ◽  
Author(s):  
André Luiz Tessaro ◽  
Vagner Roberto Batistela ◽  
Diogo Silva Pellosi ◽  
Wilker Caetano ◽  
Leonardo Tsuyoshi Ueno ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Spectroscopic Properties ◽  
Dft Study ◽  
Td Dft
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