Enhancing the reactivity of carbon-nanotube for carbon monoxide detection by mono- and co-doping of boron and nitrogen heteroatoms: A DFT and TD-DFT study

2021 ◽  
pp. 110230
Author(s):  
Mahdi Abbasi ◽  
Ebrahim Nemati-Kande
Keyword(s):  
Carbon Monoxide ◽  
Carbon Nanotube ◽  
Dft Study ◽  
Co Doping ◽  
Td Dft ◽  
Carbon Monoxide Detection

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.

LEDs based on InAsSbP/InAsSb heterostructures (λ = 4.7 μm) for carbon monoxide detection

2011 ◽  
Vol 37 (6) ◽  
pp. 497-499 ◽  
Author(s):  
A. S. Golovin ◽  
A. A. Petukhov ◽  
S. S. Kizhaev ◽  
Yu. P. Yakovlev
Keyword(s):  
Carbon Monoxide ◽  
Carbon Monoxide Detection

Aromatic Excimers: Ab Initio and TD-DFT Study

2012 ◽  
Vol 9 (1) ◽  
pp. 847-856 ◽  
Author(s):  
Maciej Kołaski ◽  
C. R. Arunkumar ◽  
Kwang S. Kim
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Td Dft
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