scholarly journals Electronic and optical properties’ tuning of phenoxazine-based D-A2-π-A1 organic dyes for dye-sensitized solar cells. DFT/TDDFT investigations

Heliyon ◽  
2021 ◽  
Vol 7 (4) ◽  
pp. e06827
Author(s):  
Samson Olusegun Afolabi ◽  
Banjo Semire ◽  
Mopelola Abidemi Idowu
Tetrahedron ◽  
2015 ◽  
Vol 71 (24) ◽  
pp. 4203-4212 ◽  
Author(s):  
M.N.K. Prasad Bolisetty ◽  
Chun-Ting Li ◽  
K.R. Justin Thomas ◽  
Govardhana Babu Bodedla ◽  
Kuo-Chuan Ho

2011 ◽  
Vol 91 (1) ◽  
pp. 33-43 ◽  
Author(s):  
K.R. Justin Thomas ◽  
Prachi Singh ◽  
Abhishek Baheti ◽  
Ying-Chan Hsu ◽  
Kuo-Chuan Ho ◽  
...  

2020 ◽  
Vol 17 (2) ◽  
pp. 81
Author(s):  
Nur Aisyah Ab Malik Marwan ◽  
Nurakma Natasya Md Jahangir Alam ◽  
Mohd Hazrie Samat ◽  
Muhammad Zamir Mohyedin ◽  
Nur Hafiz Hussin ◽  
...  

The structural, electronic and optical properties of nickel disulfide (NiS2) and iron (Fe)-doped NiS2 were computed by using first-principles calculations through the density functional theory (DFT) method. The Fe was used as a dopant element to understand the behavior and the key mechanism of Fe-doped NiS2 as a counter electrode in dye-sensitized solar cells (DSSC). The results indicated that the structural properties of the NiS2 as the cubic crystal structure with the space group Pa3 (205) (pyrite structure type) agree with experimental data. The density of states (DOS) of NiS2 and Fe-doped NiS2 shows a gapless bandgap due to Mott insulator behavior. As for optical properties, the optical absorption of NiS2 is shifted towards the infrared (IR) region when doping with Fe while the conductivity of Fe-doped NiS2 is slightly higher in conductivity. These optical properties show that Fe-doped NiS2 is good for photocatalytic activity and may provide an excellent electron charge transfer for a counter electrode in DSSC


2020 ◽  
Vol 44 (30) ◽  
pp. 12909-12915
Author(s):  
Yi-Qiao Yan ◽  
Yi-Zhou Zhu ◽  
Pan-Pan Dai ◽  
Jun Han ◽  
Mao Yan ◽  
...  

Effects of hetero-donors on the photovoltaic performance of tetraphenylethylene-based organic dyes were systematically investigated.


2013 ◽  
Vol 1 (34) ◽  
pp. 9697 ◽  
Author(s):  
Xuefeng Lu ◽  
Xiaowei Jia ◽  
Zhong-Sheng Wang ◽  
Gang Zhou

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