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Volumn 16, Issue 9, 2014, Pages

Theoretical characterization of highly efficient porphyrazin dye sensitized solar cells

Author keywords

Density function theory (DFT); DSSCs; Modeling and simulation; Porphyrazin; Theoretical characterization; Time Dependent DFT

Indexed keywords

CHARGE TRANSFER; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; DYE-SENSITIZED SOLAR CELLS; ELECTRODES; ENERGY GAP; EXCITED STATES; PORPHYRINS; SILICON CARBIDE; TITANIUM DIOXIDE;

EID: 84905307111     PISSN: 13880764     EISSN: 1572896X     Source Type: Journal    
DOI: 10.1007/s11051-014-2579-8     Document Type: Article
Times cited : (8)

References (51)
  • 1
    • 68049129536 scopus 로고    scopus 로고
    • Structures and excitation energies of Zn–tetraarylporphyrin analogues: a theoretical study
    • Balanay MP, Kim DH (2009) Structures and excitation energies of Zn–tetraarylporphyrin analogues: a theoretical study. J Mol Struct 910:20–26
    • (2009) J Mol Struct , vol.910 , pp. 20-26
    • Balanay, M.P.1    Kim, D.H.2
  • 2
    • 0030218268 scopus 로고    scopus 로고
    • Contemporary issues in electron transfer research
    • Barbara PF, Meyer TJ, Ratner MA (1996) Contemporary issues in electron transfer research. J Phys Chem 100:13148–13168
    • (1996) J Phys Chem , vol.100 , pp. 13148-13168
    • Barbara, P.F.1    Meyer, T.J.2    Ratner, M.A.3
  • 3
    • 4243553426 scopus 로고
    • Density–functional exchange–energy approximation with correct asymptotic behavior
    • Becke AD (1988) Density–functional exchange–energy approximation with correct asymptotic behavior. Phys Rev A 38:3098–3100
    • (1988) Phys Rev A , vol.38 , pp. 3098-3100
    • Becke, A.D.1
  • 4
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98:5648–5653
    • (1993) J Chem Phys , vol.98 , pp. 5648-5653
    • Becke, A.D.1
  • 5
    • 0031249321 scopus 로고    scopus 로고
    • Remarks on the proper use of the broken symmetry approach to magnetic coupling
    • Caballol R, Castell O, Illas F, Malrieu JP, Moreira IPR (1997) Remarks on the proper use of the broken symmetry approach to magnetic coupling. J Phys Chem A 101:7860–7866
    • (1997) J Phys Chem A , vol.101 , pp. 7860-7866
    • Caballol, R.1    Castell, O.2    Illas, F.3    Malrieu, J.P.4    Moreira, I.P.R.5
  • 7
    • 84867061520 scopus 로고    scopus 로고
    • How to design more efficient organic dyes for dye sensitized solar cells? Adding more sp2-hybridized nitrogen in the triphenylamine donor
    • Chen SL, Yang LN, Li ZS (2013) How to design more efficient organic dyes for dye sensitized solar cells? Adding more sp2-hybridized nitrogen in the triphenylamine donor. J Power Sources 223:86–93
    • (2013) J Power Sources , vol.223 , pp. 86-93
    • Chen, S.L.1    Yang, L.N.2    Li, Z.S.3
  • 8
    • 36849106175 scopus 로고
    • Molecular orbital theory of magnetic shielding and magnetic susceptibility
    • Ditchfield R (1972) Molecular orbital theory of magnetic shielding and magnetic susceptibility. J Chem Phys 56(1972):5688–5692
    • (1972) J Chem Phys , vol.56 , Issue.1972 , pp. 5688-5692
    • Ditchfield, R.1
  • 9
    • 84862807821 scopus 로고    scopus 로고
    • Molecular design and theoretical investigation on novel porphyrin derivatives for dye-sensitized solar cells
    • Dong H, Zhou X, Jiang C (2012) Molecular design and theoretical investigation on novel porphyrin derivatives for dye-sensitized solar cells. Theor Chem Acc 131:1102–1113
    • (2012) Theor Chem Acc , vol.131 , pp. 1102-1113
    • Dong, H.1    Zhou, X.2    Jiang, C.3
  • 10
    • 84907599427 scopus 로고    scopus 로고
    • Ab initio simulations of photoinduced molecule–semiconductor electron transfer, chap. 11
    • Balbuena PB, Seminario JM, (eds), Elsevier BV, Amsterdam
    • Duncan WR, Stier W, Prezhdo OV (2007) Ab initio simulations of photoinduced molecule–semiconductor electron transfer, chap. 11. In: Balbuena PB, Seminario JM (eds) Nanomaterials: design and simulation. Elsevier BV, Amsterdam
    • (2007) Nanomaterials: design and simulation
    • Duncan, W.R.1    Stier, W.2    Prezhdo, O.V.3
  • 11
    • 0001281097 scopus 로고
    • On the quantum theory of radiation
    • Einstein A (1917) On the quantum theory of radiation. Phys Z 18:121–128
    • (1917) Phys Z , vol.18 , pp. 121-128
    • Einstein, A.1
  • 12
    • 84870538517 scopus 로고    scopus 로고
    • Gaussian Inc., Pittsburgh
    • Frisch MJ et al (2010) Gaussian 98. Gaussian Inc., Pittsburgh
    • (2010) Gaussian 98
    • Frisch, M.J.1
  • 14
    • 0042813364 scopus 로고
    • Spectra of porphyrins
    • Gouterman M (1961) Spectra of porphyrins. J Mol Spectrosc 6:138–163
    • (1961) J Mol Spectrosc , vol.6 , pp. 138-163
    • Gouterman, M.1
  • 15
    • 0035891138 scopus 로고    scopus 로고
    • Review article. Photoelectrochemical cells
    • Gratzel M (2001) Review article. Photoelectrochemical cells. Nature 414(2001):338–344
    • (2001) Nature , vol.414 , Issue.2001 , pp. 338-344
    • Gratzel, M.1
  • 16
    • 0000016587 scopus 로고    scopus 로고
    • Parameters influencing charge recombination kinetics in dye-sensitized nanocrystalline titanium dioxide films
    • Haque SA, Tachibana Y, Willis RL, Moser JE, Grätzel M, Klug DR, Durrant JR (2000) Parameters influencing charge recombination kinetics in dye-sensitized nanocrystalline titanium dioxide films. J Phys Chem B 104:538–547
    • (2000) J Phys Chem B , vol.104 , pp. 538-547
    • Haque, S.A.1    Tachibana, Y.2    Willis, R.L.3    Moser, J.E.4    Grätzel, M.5    Klug, D.R.6    Durrant, D.R.7
  • 18
    • 84857820566 scopus 로고    scopus 로고
    • The renaissance of dye-sensitized solar cells
    • Hardin BE, Snaith HJ, McGehee MD (2012) The renaissance of dye-sensitized solar cells. Nat Photon 6:162–169
    • (2012) Nat Photon , vol.6 , pp. 162-169
    • Hardin, B.E.1    Snaith, H.J.2    McGehee, M.D.3
  • 19
    • 4644298314 scopus 로고    scopus 로고
    • High efficiency of dye-sensitized solar cells based on metal-free indoline dyes
    • Horiuchi T, Miura H, Sumioka K, Uchida S (2004) High efficiency of dye-sensitized solar cells based on metal-free indoline dyes. J Am Chem Soc 126:12218–12219
    • (2004) J Am Chem Soc , vol.126 , pp. 12218-12219
    • Horiuchi, T.1    Miura, H.2    Sumioka, K.3    Uchida, S.4
  • 20
    • 13944251301 scopus 로고    scopus 로고
    • Hopping transport in conductive heterocyclic oligomers: reorganization energies and substituent effects
    • Hutchison GR, Ratner MA, Marks TJ (2005) Hopping transport in conductive heterocyclic oligomers: reorganization energies and substituent effects. J Am Chem Soc 127:2339–2350
    • (2005) J Am Chem Soc , vol.127 , pp. 2339-2350
    • Hutchison, G.R.1    Ratner, M.A.2    Marks, T.J.3
  • 22
    • 2342501913 scopus 로고    scopus 로고
    • Efficiencies of electron injection from excited N3 dye into nanocrystalline semiconductor (ZrO2, TiO2, ZnO, Nb2O5, SnO2, In2O3) films
    • Katoh R, Furube A, Yoshihara T, Hara K, Fujihashi G, Takano S, Murata S, Arakawa H, Tachiya M (2004) Efficiencies of electron injection from excited N3 dye into nanocrystalline semiconductor (ZrO2, TiO2, ZnO, Nb2O5, SnO2, In2O3) films. J Phys Chem B 108:4818–4822
    • (2004) J Phys Chem B , vol.108 , pp. 4818-4822
    • Katoh, R.1    Furube, A.2    Yoshihara, T.3    Hara, K.4    Fujihashi, G.5    Takano, S.6    Murata, S.7    Arakawa, H.8    Tachiya, M.9
  • 24
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785–789
    • (1988) Phys Rev B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 25
    • 84865829465 scopus 로고    scopus 로고
    • Molecular design of distorted push–pull porphyrins for dye-sensitized solar cells
    • Lee MJ, Balanay MP, Kim DH (2012) Molecular design of distorted push–pull porphyrins for dye-sensitized solar cells. Theor Chem Acc 131:1269
    • (2012) Theor Chem Acc , vol.131 , pp. 1269
    • Lee, M.J.1    Balanay, M.P.2    Kim, D.H.3
  • 26
    • 33750905066 scopus 로고    scopus 로고
    • DFT study of bare and dye-sensitized TiO2 clusters and nanocrystals
    • Lundqvist MJ, Nilsing M, Persson P, Luell S (2006) DFT study of bare and dye-sensitized TiO2 clusters and nanocrystals. Int J Quantum Chem 106:3214–3234
    • (2006) Int J Quantum Chem , vol.106 , pp. 3214-3234
    • Lundqvist, M.J.1    Nilsing, M.2    Persson, P.3    Luell, S.4
  • 27
  • 28
    • 0006048056 scopus 로고
    • Observation of temperature independent heterogeneous electron transfer reactions in the inverted Marcus region
    • Moser JE, Gratzel M (1993) Observation of temperature independent heterogeneous electron transfer reactions in the inverted Marcus region. Chem Phys 176:493–500
    • (1993) Chem Phys , vol.176 , pp. 493-500
    • Moser, J.E.1    Gratzel, M.2
  • 31
    • 67449114205 scopus 로고    scopus 로고
    • Photovoltage improvement for dye-sensitized solar cells via cone-shaped structural design
    • Ning Z, Zhang Q, Pei H, Luan J, Lu C, Cui Y, Tian H (2009) Photovoltage improvement for dye-sensitized solar cells via cone-shaped structural design. J Phys Chem C 113:10307–10313
    • (2009) J Phys Chem C , vol.113 , pp. 10307-10313
    • Ning, Z.1    Zhang, Q.2    Pei, H.3    Luan, J.4    Lu, C.5    Cui, Y.6    Tian, H.7
  • 32
    • 40549115627 scopus 로고    scopus 로고
    • cclib: a library for package-independent computational chemistry algorithms
    • O’Boyle NM, Tenderholt AL, Langner KM (2008) cclib: a library for package-independent computational chemistry algorithms. J Comput Chem 29:839–845
    • (2008) J Comput Chem , vol.29 , pp. 839-845
    • O’Boyle, N.M.1    Tenderholt, A.L.2    Langner, K.M.3
  • 34
    • 72049132627 scopus 로고    scopus 로고
    • Molecular structure and vibrational study on 2,3-dihydro-1H-indene and its derivative 1H-indene-1,3(2H)-dione by density functional theory calculations
    • Prasad O, Sinha L, Misra N, Narayan V, Kumar N, Pathak J (2010) Molecular structure and vibrational study on 2,3-dihydro-1H-indene and its derivative 1H-indene-1,3(2H)-dione by density functional theory calculations. J Mol Struct 940:82–86
    • (2010) J Mol Struct , vol.940 , pp. 82-86
    • Prasad, O.1    Sinha, L.2    Misra, N.3    Narayan, V.4    Kumar, N.5    Pathak, J.6
  • 35
    • 70349866147 scopus 로고    scopus 로고
    • Enhanced efficiency of organic dye-sensitized solar cells: triphenylamine derivatives
    • Preat J, Michaux C, Jacquemin D, Perpète EA (2009) Enhanced efficiency of organic dye-sensitized solar cells: triphenylamine derivatives. J Phys Chem C 113:16821–16833
    • (2009) J Phys Chem C , vol.113 , pp. 16821-16833
    • Preat, J.1    Michaux, C.2    Jacquemin, D.3    Perpète, E.A.4
  • 36
    • 78649630148 scopus 로고    scopus 로고
    • Improvement of the efficiency of thiophene-bridged compounds for dye-sensitized solar cells
    • Preat J, Jacquemin D, Michaux C, Perpète EA (2010) Improvement of the efficiency of thiophene-bridged compounds for dye-sensitized solar cells. Chem Phys 376:56–68
    • (2010) Chem Phys , vol.376 , pp. 56-68
    • Preat, J.1    Jacquemin, D.2    Michaux, C.3    Perpète, E.A.4
  • 40
    • 84890789684 scopus 로고    scopus 로고
    • Theoretical characterization of highly efficient dye sensitized solar cells, Mol Phys
    • Shalabi AS, El Mahdy AM, Assem MM, Taha HO, Abdel Halim WS (2013) Theoretical characterization of highly efficient dye sensitized solar cells. Mol Phys. http://dx.doi.org/10.1080/00268976.2013.795249
    • (2013) Abdel Halim WS
    • Shalabi, A.S.1    El Mahdy, A.M.2    Assem, M.M.3    Taha, H.O.4
  • 41
    • 0001065383 scopus 로고    scopus 로고
    • Electron injection and recombination in dye sensitized nanocrystalline titanium dioxide films: a comparison of ruthenium bipyridyl and porphyrin sensitizer dyes
    • Tachinaba Y, Haque SA, Mercer IP, Durrant JR, Klug D (2000) Electron injection and recombination in dye sensitized nanocrystalline titanium dioxide films: a comparison of ruthenium bipyridyl and porphyrin sensitizer dyes. J Phys Chem B 104:1198–1205
    • (2000) J Phys Chem B , vol.104 , pp. 1198-1205
    • Tachinaba, Y.1    Haque, S.A.2    Mercer, I.P.3    Durrant, J.R.4    Klug, D.5
  • 42
    • 0000216001 scopus 로고
    • Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
    • Vosko SH, Wilk L, Nusair M (1980) Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can J Phys 58:1200–1211
    • (1980) Can J Phys , vol.58 , pp. 1200-1211
    • Vosko, S.H.1    Wilk, L.2    Nusair, M.3
  • 43
    • 33749445043 scopus 로고    scopus 로고
    • Ab initio studies on the molecular electrostatic potential of C50
    • Wang DL, Shen HT, Gu HM, Zhai YC (2006) Ab initio studies on the molecular electrostatic potential of C50. J Mol Struct 776:47–51
    • (2006) J Mol Struct , vol.776 , pp. 47-51
    • Wang, D.L.1    Shen, H.T.2    Gu, H.M.3    Zhai, Y.C.4
  • 44
    • 79251562204 scopus 로고    scopus 로고
    • On the viability of cyclometalated Ru(II) complexes as dyes in DSSC regulated by COOH group, a DFT study
    • Wang J, Bai FQ, Xia BH, Feng L, Zhang HX, Pan QJ (2011) On the viability of cyclometalated Ru(II) complexes as dyes in DSSC regulated by COOH group, a DFT study. Chem Phys Phys Chem 13:2206–2213
    • (2011) Chem Phys Phys Chem , vol.13 , pp. 2206-2213
    • Wang, J.1    Bai, F.Q.2    Xia, B.H.3    Feng, L.4    Zhang, H.X.5    Pan, Q.J.6
  • 45
    • 21244493121 scopus 로고    scopus 로고
    • Electron injection at dye-sensitized semiconductor electrodes
    • Waston DF, Meyer GJ (2005) Electron injection at dye-sensitized semiconductor electrodes. Annu Rev Phys Chem 56:119–156
    • (2005) Annu Rev Phys Chem , vol.56 , pp. 119-156
    • Waston, D.F.1    Meyer, G.J.2
  • 46
    • 11744305193 scopus 로고
    • Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
    • Wolinski K, Hinton JF, Pulay P (1990) Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations. J Am Chem Soc 112:8251–8260
    • (1990) J Am Chem Soc , vol.112 , pp. 8251-8260
    • Wolinski, K.1    Hinton, J.F.2    Pulay, P.3
  • 47
    • 84877652813 scopus 로고    scopus 로고
    • The effects of various anchoring groups on optical and electronic properties of dyes in dye-sensitized solar cells
    • Yang LN, Sun ZZ, Chen SL, Li ZS (2013) The effects of various anchoring groups on optical and electronic properties of dyes in dye-sensitized solar cells. Dyes Pigm 99:29–35
    • (2013) Dyes Pigm , vol.99 , pp. 29-35
    • Yang, L.N.1    Sun, Z.Z.2    Chen, S.L.3    Li, Z.S.4
  • 50
    • 76349107812 scopus 로고    scopus 로고
    • Experimental and theoretical studies on o-, m- and p-chlorobenzylideneaminoantipyrines
    • Zhang R, Du B, Sun G, Sun Y (2010) Experimental and theoretical studies on o-, m- and p-chlorobenzylideneaminoantipyrines. Spectrochim Acta A 75:1115–1124
    • (2010) Spectrochim Acta A , vol.75 , pp. 1115-1124
    • Zhang, R.1    Du, B.2    Sun, G.3    Sun, Y.4
  • 51
    • 84878043444 scopus 로고    scopus 로고
    • Highly efficient dye-sensitized solar cells: progress and future challenges
    • Zhang S, Yang X, Numata Y, Han L (2013) Highly efficient dye-sensitized solar cells: progress and future challenges. Energy Environ Sci 6:1443–1464
    • (2013) Energy Environ Sci , vol.6 , pp. 1443-1464
    • Zhang, S.1    Yang, X.2    Numata, Y.3    Han, L.4


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