154
I. F. Elegbeleye et al.
on the dye molecules and the LUMO electronic level on the TiO 2 clusters in Figs. 10
and 11 implies efficient separation of charge upon adsorption and electron injection
from the dye excited state into the TiO 2 semiconductor conduction band.
4 Conclusions
A DFT study of a ruthenium (N3) complex was performed successfully for application in dye sensitized solar cells. The optical absorption, UV-Vis spectrum and
light harvesting efficiency of the dye molecule were investigated. The results show
that the light harvesting efficiency depends on the absorption strength of the dyes.
The absorption of the ruthenium (N3) complex on the TiO 2 brookite semiconductors showed that the dye has a stable grafting to the surface of TiO 2 . A red shifting
of the absorption maxima to the near infra-red region also suggests good optical
properties of the dye and the brookite polymorph. The location of the HOMO and
LUMO which is visible on the isodensity surfaces of the dye-TiO 2 implies efficient
separation of charges upon adsorption and electron injection from the dye excited
state into the TiO 2 semiconductor conduction band. Our findings generally suggest
that the ruthenium (N3) complex dye molecule and brookite semiconductors exhibit
promising features for application in DSSCs.
References
1. Beltran A, Gracia L, Andres J (2006) J Phys Chem B 110:23417–23423
2. Tong Z, Shang PG (2014) Amer Chem Soc 118:11385–11396
3. Hao Y, Jia L, Gang Z, Sum WC, Hongda D, Lin G, Chengjun FK, Wenhui D (2015) Roy Soc
Chem Advan 5:60230–60236
4. Monique MR, Xihong P, Lianjun L, Ying L, Jean MA (2012) J Phys Chem 116:19755–19764
5. Yaqin W, Ruirui Z, Jianbao L, Liangliang L, Shiwei L (2014) Nano Res Lett 9:1–8
6. Jun Z, Lisha Q, Wei F, Junhua X, Zhenguo J (2014) Amer Cer Soc 97:2615–2622
7. Hou XG, Huang M, Wu XL, Liu A (2009) Science Chin Ser G-Phys Mech Astr 52:838–842
8. Mohammad NK, De Angelis F, Fantacci S, Selloni A, Viscardi G, Liska P, Ito S, Bessho M,
Gratzel T (2005) J Amer Chem Soc 127:16835–16846
9. Jinxia L, Chun Z, Zexing C (2013) Phys Chem Chem Phys 15:13844–13851
10. Chiara A, Edoardo M, Mariachiara P, Enrico R, Fillipo A (2012) Phys Chem Chem Phys
14:15963–15974
11. Yella A, Lee HW, Tsao HN, Yi C, Chandiran AK, Nazeeruddin MK, Diau EWG, Yeh CY,
Zakeeruddin SM, Gratzel M (2011). Sci 334, 629–634
12. Cai RZ, Zi Jiang L, Yu HC, Hong SC, You ZW, Wang JF, Dao BW (2010) DFT Curr Appl
Phys 10:77–83
13. Jungsuttiwong S, Tarsang R, Pansay S, Yakhantip T, Promarak V, Sudyoadsuk T, Kaewin T,
Saengsuwan S, Namuangrak S (1999) Int J Chem Mol Nuc Mater and Metallur Eng 77:561–567
14. Avinnash P, Ramesh KCH, Bhanuprakash K (2012) J Chem Sci 124:301–310
15. Ramesh KC, Manho L, Xingfa G, Joonkyung J (2015) J Mol Mod 21(297):1–8
16. Barbara V, Folarin W, Thomas B, Dominic L (2012) ACS PubAmer Chem Soc 28:11354–11363
I. F. Elegbeleye et al.
on the dye molecules and the LUMO electronic level on the TiO 2 clusters in Figs. 10
and 11 implies efficient separation of charge upon adsorption and electron injection
from the dye excited state into the TiO 2 semiconductor conduction band.
4 Conclusions
A DFT study of a ruthenium (N3) complex was performed successfully for application in dye sensitized solar cells. The optical absorption, UV-Vis spectrum and
light harvesting efficiency of the dye molecule were investigated. The results show
that the light harvesting efficiency depends on the absorption strength of the dyes.
The absorption of the ruthenium (N3) complex on the TiO 2 brookite semiconductors showed that the dye has a stable grafting to the surface of TiO 2 . A red shifting
of the absorption maxima to the near infra-red region also suggests good optical
properties of the dye and the brookite polymorph. The location of the HOMO and
LUMO which is visible on the isodensity surfaces of the dye-TiO 2 implies efficient
separation of charges upon adsorption and electron injection from the dye excited
state into the TiO 2 semiconductor conduction band. Our findings generally suggest
that the ruthenium (N3) complex dye molecule and brookite semiconductors exhibit
promising features for application in DSSCs.
References
1. Beltran A, Gracia L, Andres J (2006) J Phys Chem B 110:23417–23423
2. Tong Z, Shang PG (2014) Amer Chem Soc 118:11385–11396
3. Hao Y, Jia L, Gang Z, Sum WC, Hongda D, Lin G, Chengjun FK, Wenhui D (2015) Roy Soc
Chem Advan 5:60230–60236
4. Monique MR, Xihong P, Lianjun L, Ying L, Jean MA (2012) J Phys Chem 116:19755–19764
5. Yaqin W, Ruirui Z, Jianbao L, Liangliang L, Shiwei L (2014) Nano Res Lett 9:1–8
6. Jun Z, Lisha Q, Wei F, Junhua X, Zhenguo J (2014) Amer Cer Soc 97:2615–2622
7. Hou XG, Huang M, Wu XL, Liu A (2009) Science Chin Ser G-Phys Mech Astr 52:838–842
8. Mohammad NK, De Angelis F, Fantacci S, Selloni A, Viscardi G, Liska P, Ito S, Bessho M,
Gratzel T (2005) J Amer Chem Soc 127:16835–16846
9. Jinxia L, Chun Z, Zexing C (2013) Phys Chem Chem Phys 15:13844–13851
10. Chiara A, Edoardo M, Mariachiara P, Enrico R, Fillipo A (2012) Phys Chem Chem Phys
14:15963–15974
11. Yella A, Lee HW, Tsao HN, Yi C, Chandiran AK, Nazeeruddin MK, Diau EWG, Yeh CY,
Zakeeruddin SM, Gratzel M (2011). Sci 334, 629–634
12. Cai RZ, Zi Jiang L, Yu HC, Hong SC, You ZW, Wang JF, Dao BW (2010) DFT Curr Appl
Phys 10:77–83
13. Jungsuttiwong S, Tarsang R, Pansay S, Yakhantip T, Promarak V, Sudyoadsuk T, Kaewin T,
Saengsuwan S, Namuangrak S (1999) Int J Chem Mol Nuc Mater and Metallur Eng 77:561–567
14. Avinnash P, Ramesh KCH, Bhanuprakash K (2012) J Chem Sci 124:301–310
15. Ramesh KC, Manho L, Xingfa G, Joonkyung J (2015) J Mol Mod 21(297):1–8
16. Barbara V, Folarin W, Thomas B, Dominic L (2012) ACS PubAmer Chem Soc 28:11354–11363