Chapter 6. Electronic spectra and HOMO-LUMO studies on Nickel, copper substituted Phthalocyanine for solar cell applications
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1 Chapter 6 Electronic spectra and HOMO-LUMO studies on Nickel, copper substituted Phthalocyanine for solar cell applications 6.1 Structures of Ni, Cu substituted Phthalocyanine Almost all of the metals appearing in the periodic table have been used to synthesize many kinds of Pc molecule. The MPc (M=Ni,Cu) molecule is often chosen as a prototypical sample because it permits to show all of the basic features of Pc molecules without further complications due to nonplanar molecular structures or high-spin configurations of the central metal. Most of such features are shown in Figure 6.1. Figure 6.1 Molecular Structures of MPc (M=Ni, Cu) molecule. 153
2 The CuPc molecule is one of the most investigated compounds amongst the broad family of the Pc molecules. This is primarily due to its high carrier mobility (1) and to its easy availability as a commercial product. However, the presence of the Cu atom suggests that an accurate investigation of the relationship between the ligand π electrons and the metal electrons has to be performed by using the Hubbard U approach. Moreover, it has to be noted that metal-to-ligand optical transitions, e.g., excitations of d electrons which occupy atomic orbitals located on the central atom, are characterized by cross-sections that can be order of magnitude less intense than ligand to ligand (e.g., HOMO-LUMO) ones (2). An accurate theoretical investigation is often the only way to unravel the knots of MO s and places them in the right order. An U parameter has been calculated for the d shell of the Cu atom, and for the p shells of every different kind of C atom. Due to the fine interplay between the HOMO- LUMO ligand orbitals and one single-occupied MO located on a d atomic orbital of the Cu atom, the U-correction effects have been carefully investigated. Three different kinds of calculation have actually been performed. 154
3 Table 6.1 Calculated structural parameters ~bond length (Å), bond angle (θ); atom labels from Fig Parameters B3LYP/ G(d-p) CuPc B3LYP/ G(d-p) Bond Length (Å) Calc. Expt. Calc. Expt. M-N N1-C C1-N C1-C C2-C C2-C C3-C C4-C C-H Bond Angle (θ) C1-N1-C N2-C1-N N1-C1-C M. Robertson and I. Woodward, J. Chem. Soc. 219 (1937). C. J. Brown, J. Chem. Soc. A 2488 (1968). 155
4 In a simple model, the metallo-organic Pcs complex is built by the sum of two units: An organic macrocyclic ligand that can be schematically divided in two parts, that is, an outer part formed, generally, by four benzene rings, and an inner part formed by a 16-atom closed C-N chain (Figure 6.2) A central metal in a typical (2 + ) oxidation state. 6.2 HOMO-LUMO energy gap of the Ni, Cu substituted Phthalocyanines According to the 4n + 2 Huckel rule, the inner structure couldn t be considered aromatic (it contains 16 π electrons), but for the fact that two electrons are transferred from the central metal to the ligand during the synthesis process. This added couple of electrons makes the metalloorganic complex an aromatic molecule. Valence electrons are typically accommodated in groups of molecular orbitals (MO s) that can be ordered by following their growing energies: a first group is related to the skeletal σ bonds; in fact, their projections over a basis of atomic orbitals show that such MO s are formed (in a schematic valence bond picture) by linear combinations of C 2s, N 2s, C 2pxy and N 2pxy orbitals. At higher energies there is another group of MO s related to the aromatic π bonds; actually, they are formed by linear combinations of C 2pz and N 2pz atomic orbitals. At the top of the valence MO s there are the highest occupied molecular 156
5 orbital (HOMO) and the doubly degenerate lowest unoccupied molecular orbital (LUMO), the spatial extent of which is shown in Figure 6.2. Such highly delocalized orbitals are responsible of most of the interesting properties of the Pc molecules: NiPc: E g = 1.47 ev CuPc: E g = 1.42 ev Figure 6.2 Isodensity plot (isodensity contour = 0.02 a.u.) of the frontier orbitals of Metal (M= Ni, Cu) substituted phthalocyanines and corresponding orbital energy. 157
6 Figure 6.3 (A) Top view of a NiPc molecule. The orange and blue lines individuate the inner pyrrole system and one of the outer benzene rings, respectively. (B) Density plot of the highest occupied molecular orbital (HOMO). 158
7 HOMO-LUMO transitions fall quite often into the visible part of the spectrum. They are generally found at about ev for a wide class of normal Pc molecules and they are allowed by dipole approximation (2). Therefore, very intense HOMO-LUMO transitions fall in the red part of the visible spectrum, so that the molecules are often deeply blue coloured. For this reason they are currently used as dyes in scientific and technological applications, ranging from the simple use as blue dyes in a great number of practical applications to the use as dye-sensitizers for hybrid solar cells. It should be noted that the DOS shown in Figure 6.3 has been obtained by performing a DFT calculation. Figure 6.4 HOMO-LUMO energy gap of Ni, Cu substituted Phthalocyanine dye sensitizer 159
8 In MPc (M= Ni, Cu), the HOMO-LUMO energy gap shows indeed the typical DFT underestimate as its calculated value (Ni= 1.47 ev and Cu=1.42 ev ) is quite lower than the measured one (1.85 ev (3)). Even if there is no special reason to apply an LDA+U correction to this molecular system, the experimental HOMO-LUMO gap can be fully recovered by applying the U correction to the p electronic shells of C atoms. The partial recovery of self interaction allowed by the U correction has a lowering effect on the filled π MO s, and this is the only difference between the two calculations. The HOMO and LUMO orbitals are delocalized over the molecular structure. Thus, charge carriers hopping paths are easily found in molecular films or crystals. Oxidized (4) and reduced (5) Pc crystals show in fact semiconducting properties (i.e., carrier populations quite independent of temperature inside a wide range of values) and high carrier mobilities that can reach the value of 1 cm 2 V 1 s 1 (1, 6, 7). Moreover, most of the Pc molecules can be chemically tailored to increase (for example, by adding further arylic parts to the benzene outer rings) or lower (for example, by introducing electronattractive atoms like F and N within the outer benzene rings) the absolute potential energy of the HOMO and LUMO orbitals, without changing the HOMO-LUMO gap (8). Selected Pc molecules can be used therefore as components of organic and hybrid p n junctions in many electronic devices as OFET and OLED (7, 9, 10). 160
9 The HOMO and LUMO orbitals show relevant high-order polarizabilities due to their large extensions. Second- and third-order hyperpolarizabilities can be actually tuned by tailoring the Pcs symmetry properties (11). Finally, it is worth noting that the filled d shell of the M 2+ ion is deeply embedded within the lower part of the π zone of the DOS (the major green feature in Figure 6.3). This fact is consistent with the above mentioned statement that, at least in this simple case, the metal M (=Ni, Cu) atom acts as a mere electron provider to the ligand, playing a minimal role in the molecular properties. A further analysis of the CuPc case can be helpful to extract some general trend: there are many cases, e.g., the ZnPc introduced in the previous section, in which the Hubbard U correction is not mandatory, but for a more reliable estimate of the HOMO-LUMO gap. Notwithstanding, in some plain cases only the central metal d electrons (or, in some very special cases, only the C atoms) need to be treated more accurately. Finally, in very difficult cases and the CuPc molecule adsorbed on a TiO 2 surface represents unfortunately one difficult but very interesting case, both the d shell of metal atoms and the p shells of C atoms need an appropriate correlation correction. 161
10 6.3 UV-Vis spectra of the Ni, Cu substituted Phthalocyanines Figure 6.5 UV/Vis electronic absorption spectra of Ni, Cu substituted phthalocyanine in acetonitrile solvent. In order to understand the electronic transitions of M (M=Ni,Cu) substituted phthalocyanine, TDDFT calculations were adopted for calculating the UV- Vis absorbance spectra for Metal substituted phthalocyanine dye sensitizers, are shown in figure. It is observed that, for Metal substituted phthalocyanine, the absorption in the visible region is much weaker than that in the UV region. The calculated results have a red-shift with experimental results. The discrepancy between experimental and solvent 162
11 effects in TDDFT calculations may result from two aspects. The first aspect is smaller gap of materials which induces smaller excited energies. The other is solvent effects. Experimental measurements of electronic absorptions are usually performed in solution. Solvent, especially polar solvent, could affect the geometry and electronic structure as well as the properties of molecules through the long-range interaction between solute molecule and solvent molecule. For these reasons it is more difficult to make the TDDFT calculation is consistent with quantitatively. Though the discrepancy exists, the TDDFT calculations are capable of describing the spectral features of Metal substituted phthalocyanine because of the agreement of line shape and relative strength as compared with the experimental and calculated values. 163
12 References [1] Z. Bao, A. J. Lovinger, A. Dodabalapur. Adv. Mater. 1997, 9, 42. [2] C. C. Leznoff, A. B. P. Lever. Phthalocyanine Properties and Applications. VCH Publisher, [3] L. de A. Soares II, M. Trsic, B. Berno, and R. Aroca. Spectrochim. Acta, Part A, 1996, 52, [4] T. Inabe, H. Tajima. Chem. Rev., 2004, 104, [5] E. Tosatti, M. Fabrizio, J. T obik, G. E. Santoro. Phys. Rev. Lett. 2004, 93, 117. [6] Jun Wang, Haibo Wang, Xuanjun Yan, Haichao Huang, Jin Di, Jianwu Shi, Yanhong Tang, and Donghang Yan. Adv. Funct. Mater. 2006, 16, 824. [7] R. Zeis, T. Siegrist, C. Kloc. Appl. Phys. Lett. 2005, 86, [8] D. Schlettwein, N. R. Armstrong. J. Phys. Chem. 1994, 98, [9] J. L. Bredas, D. Beljonne, V. Coropceanu, J. Cornil. Chem. Rev. 2004, 104, [10] G. Horowitz. Adv. Mater. 1998, 10, 365. [11] G. De la Torre, P. Vazquez, F. Agullo-Lopez, and T. Torres. Chem. Rev. 2004, 104,
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