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Heterogeneous structure of a molecule semiconductor is the essential part of dye-sensitized solar cell, and the charge injection in it is the key factor of efficiency of solar energy conversion. A heterogeneous system is investigated where a metal nano-particle is used to decorate the structure of dye molecules and TiO2 semiconductor. Photoinduced charge injection dynamics from the molecule dye to TiO2 lattice is studied using density matrix theory. Simulations can account for the semiconductor lattice structure, the reflection of electron wave function in the lattice boundary, as well as the plasmon effect of the metal nano-particles. The compound treatment of density matrix theory and wave function approach is verified to be an efficient way for calculating the plasmon effect in the heterogeneous system. It is found that the plasmon enhancement due to the photoexcitation of metal nano-particles can reach as high as 3 orders of magnitude, which is shown to be an efficient way of improvement of charge conversion. The approach of density matrix theory and wave function treatment makes it possible to simulate the charge transfer in large-scale bulk semiconductor, the result of which is helpful for the theoretical analysis of plasmon enhancement in charge transfer dynamics.
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Keywords:
- metal nano-particle /
- plasmon enhancement /
- photoexcitation
[1] Yu X H, Sun Z Z, Lian J, Li Y T, Chen Y X, Gao S, Wang X, Wang Y S, Zhao M L 2013 Chin. Phys. Lett. 30 118801
[2] Xu S Y, Hu L H, Li W X, Dai S Y 2011 Acta Phys. Sin. 60 116802 (in Chinese)[徐双英, 胡林华, 李文欣, 戴松元 2011 60 116802]
[3] Yella A, Lee H-W, Tsao H N, Yi C, Chandiran A K, Nazeeruddin M K, Diau E W, Yeh C, Zakeeruddin S M, Grätzel M 2011 Science 334 629
[4] Bessho T, Yoneda E, Yum J-H, Guglielmi M, Tavernelli I, Imai H, Rothlisberger U, Nazeeruddin M K, Grätzel M 2009 J. Am. Chem. Soc. 131 5930
[5] Grätzel Gratzel M 2001 Nature 414 338
[6] Pastore M, Fantacci S, Angelis F De 2013 J. Phys. Chem. C 117 3685
[7] Hartland G V 2012 J. Phys. Chem. Lett. 3 1421
[8] Xiang C P, Jin Y, Liu J T, Xu B Z, Wang W M, Wei X, Song C F, Xu Yun 2014 Chin. Phys. B 23 038803
[9] Yoon W J, Jung K Y, Liu J, Duraisamy T, Revur R, Teixeira F L, Sengupta S, Berger P R 2010 Sol. Energ. Mat. Sol. C 94 128
[10] Liu D D, Zang H 2011 Chin. Phys. B 20 097105
[11] Hagglund C, Zach M, Kasemo B 2008 Appl. Phys. Lett. 92 013113
[12] Ishikawa K, Wen C, Yamada K, Okubo T 2004 J. Chem. Eng. Jpn. 37 645
[13] Rand B, Peumans P, Forrest S 2004 J. Appl. Phys. 96 7519
[14] Kulkarni A P, Noone K M, Munechika K, Guyer S R, Ginger D S 2010 Nano Lett. 10 1501
[15] Prezhdo O V, Duncan W R, Prezhdo V V 2009 Prog. Surf. Sci. 84 30
[16] Martsinovich N, Troisi A 2011 J. Phys. Chem. C 115 11781
[17] Zou W B, Zhou J, Jin L, Zhang H P 2012 Acta Phys. Sin 61 097805 (in Chinese)[邹伟博, 周骏, 金理, 张昊鹏 2012 61 097805]
[18] Negre C F A, Fuertes V C, Oviedo M B, Oliva F Y, Sanchez C G 2012 J. Phys. Chem. C 116 14748
[19] Oviedo M B, Zarate X, Negre C F A, Schott E, Arratia–Perez R, Sanchez C G 2012 J. Phys. Chem. Lett. 3 2548
[20] Tan Z, Wang L X 2013 Acta Phys. Sin. 62 237303 (in Chinese)[谭姿, 王鹿霞 2013 62 237303]
[21] Zhao H M, Wang L X 2009 Acta Phys. Sin. 58 1332 (in Chinese)[赵红敏, 王鹿霞 2009 58 1332]
[22] Wang L, Ernstorfer R, Willig F, May V 2005 J. Phys Chem B 109 9589
[23] Zelinskyy Y, Zhang Y, May V 2012 J. Phys. Chem. A 116 11330
[24] Tsivlin D V, Willig F, May V 2008 Phys. Rev. B 77 035319
[25] Schelling P K, Yu N, Halley J W 1998 Phys. Rev. B 58 1279
[26] Kyas G, May V 2011 J. Chem. Phys. 134 034701
[27] Sun X F, Wang L X 2014 Acta Phys. Sin 63 097301 (in Chinese) [孙雪菲, 王鹿霞 2014 63 097301]
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[1] Yu X H, Sun Z Z, Lian J, Li Y T, Chen Y X, Gao S, Wang X, Wang Y S, Zhao M L 2013 Chin. Phys. Lett. 30 118801
[2] Xu S Y, Hu L H, Li W X, Dai S Y 2011 Acta Phys. Sin. 60 116802 (in Chinese)[徐双英, 胡林华, 李文欣, 戴松元 2011 60 116802]
[3] Yella A, Lee H-W, Tsao H N, Yi C, Chandiran A K, Nazeeruddin M K, Diau E W, Yeh C, Zakeeruddin S M, Grätzel M 2011 Science 334 629
[4] Bessho T, Yoneda E, Yum J-H, Guglielmi M, Tavernelli I, Imai H, Rothlisberger U, Nazeeruddin M K, Grätzel M 2009 J. Am. Chem. Soc. 131 5930
[5] Grätzel Gratzel M 2001 Nature 414 338
[6] Pastore M, Fantacci S, Angelis F De 2013 J. Phys. Chem. C 117 3685
[7] Hartland G V 2012 J. Phys. Chem. Lett. 3 1421
[8] Xiang C P, Jin Y, Liu J T, Xu B Z, Wang W M, Wei X, Song C F, Xu Yun 2014 Chin. Phys. B 23 038803
[9] Yoon W J, Jung K Y, Liu J, Duraisamy T, Revur R, Teixeira F L, Sengupta S, Berger P R 2010 Sol. Energ. Mat. Sol. C 94 128
[10] Liu D D, Zang H 2011 Chin. Phys. B 20 097105
[11] Hagglund C, Zach M, Kasemo B 2008 Appl. Phys. Lett. 92 013113
[12] Ishikawa K, Wen C, Yamada K, Okubo T 2004 J. Chem. Eng. Jpn. 37 645
[13] Rand B, Peumans P, Forrest S 2004 J. Appl. Phys. 96 7519
[14] Kulkarni A P, Noone K M, Munechika K, Guyer S R, Ginger D S 2010 Nano Lett. 10 1501
[15] Prezhdo O V, Duncan W R, Prezhdo V V 2009 Prog. Surf. Sci. 84 30
[16] Martsinovich N, Troisi A 2011 J. Phys. Chem. C 115 11781
[17] Zou W B, Zhou J, Jin L, Zhang H P 2012 Acta Phys. Sin 61 097805 (in Chinese)[邹伟博, 周骏, 金理, 张昊鹏 2012 61 097805]
[18] Negre C F A, Fuertes V C, Oviedo M B, Oliva F Y, Sanchez C G 2012 J. Phys. Chem. C 116 14748
[19] Oviedo M B, Zarate X, Negre C F A, Schott E, Arratia–Perez R, Sanchez C G 2012 J. Phys. Chem. Lett. 3 2548
[20] Tan Z, Wang L X 2013 Acta Phys. Sin. 62 237303 (in Chinese)[谭姿, 王鹿霞 2013 62 237303]
[21] Zhao H M, Wang L X 2009 Acta Phys. Sin. 58 1332 (in Chinese)[赵红敏, 王鹿霞 2009 58 1332]
[22] Wang L, Ernstorfer R, Willig F, May V 2005 J. Phys Chem B 109 9589
[23] Zelinskyy Y, Zhang Y, May V 2012 J. Phys. Chem. A 116 11330
[24] Tsivlin D V, Willig F, May V 2008 Phys. Rev. B 77 035319
[25] Schelling P K, Yu N, Halley J W 1998 Phys. Rev. B 58 1279
[26] Kyas G, May V 2011 J. Chem. Phys. 134 034701
[27] Sun X F, Wang L X 2014 Acta Phys. Sin 63 097301 (in Chinese) [孙雪菲, 王鹿霞 2014 63 097301]
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