The interaction between fullerene-porphyrin dyad and graphene

Navin Kafle; Alper Buldum; Navin Kafle; Alper Buldum

doi:10.3934/matersci.2017.2.505

AIMS Materials Science

2017, Volume 4, Issue 2: 505-514. doi: 10.3934/matersci.2017.2.505

Previous Article Next Article

Research article Topical Sections

The interaction between fullerene-porphyrin dyad and graphene

Navin Kafle ,
Alper Buldum ^,

Department of Physics, The University of Akron, Akron, OH 44325, USA

Received: 03 November 2016 Accepted: 24 March 2017 Published: 29 March 2017

Recently, we showed that novel fullerene-porphyrin supramolecular nanowires are very promising structures to be used in organic photovoltaics and molecular electronics. These nanowires have clear channels for charge transport for electrons and holes, however, transparent conducting electrodes such as graphene are necessary for charge collection for solar cell operation. Here, we present theoretical investigations on fullerene-porphyrin dyad-graphene interactions for organic photovoltaics and molecular electronics. Atomic models of fullerene (C60), zinc-tetraphenylporphyrin (ZnTPP) and their dyad on a single layer graphene are created and their structural and electronic properties are studied using classical molecular mechanics and quantum ab-initio density functional theory calculations. Equilibrium structures are determined. Our studies show that the C60ZnTPP dyad and graphene interact more strongly than the individual C60 or ZNTPP molecules with graphene. It is also found that C60ZnTPP-graphene combined structure has metallic character with it has half-filled mixed electronic states at the Fermi level. Our investigations show that graphene is a promising electrode for organic photovoltaics and electronics involving C60ZnTPP.
- grapheme,
- fullerene,
- porphyrin,
- ab-initio,
- organic photovoltaics
Citation: Navin Kafle, Alper Buldum. The interaction between fullerene-porphyrin dyad and graphene[J]. AIMS Materials Science, 2017, 4(2): 505-514. doi: 10.3934/matersci.2017.2.505

Related Papers:

Abstract

Recently, we showed that novel fullerene-porphyrin supramolecular nanowires are very promising structures to be used in organic photovoltaics and molecular electronics. These nanowires have clear channels for charge transport for electrons and holes, however, transparent conducting electrodes such as graphene are necessary for charge collection for solar cell operation. Here, we present theoretical investigations on fullerene-porphyrin dyad-graphene interactions for organic photovoltaics and molecular electronics. Atomic models of fullerene (C60), zinc-tetraphenylporphyrin (ZnTPP) and their dyad on a single layer graphene are created and their structural and electronic properties are studied using classical molecular mechanics and quantum ab-initio density functional theory calculations. Equilibrium structures are determined. Our studies show that the C60ZnTPP dyad and graphene interact more strongly than the individual C60 or ZNTPP molecules with graphene. It is also found that C60ZnTPP-graphene combined structure has metallic character with it has half-filled mixed electronic states at the Fermi level. Our investigations show that graphene is a promising electrode for organic photovoltaics and electronics involving C60ZnTPP.

References

[1]	Manna AK, Pati SK (2013) Computational Studies on Non-covalent Interactions of Carbon and Boron Fullerenes with Graphene. Chemp Phys Chem 14: 1844–1852.
[2]	Smalley RE, Yakobson BI (1998) The Future of the Fullerenes. Solid State Commun 107: 597–606.
[3]	Carvalho CMB, Brocksom TJ, de Oliveira KT (2013) Tetrabenzoporphyrins: syn- thetic developments and applications. Chem Soc Rev 42: 3302–3317.
[4]	Guilard R, Kadis KM (1998) Metal-Ligand Redox Interaction in the Multielectron Chemistry of Porphyrinogen Coordination Compounds. Chem Rev 88: 1121.
[5]	Suslick KS, Rakow NA, Kosal ME, et al. (2000) The materials chemistry of porphyrin and metalloporphyrins. J Porphyr Phthalocya 4: 407–413.
[6]	Imahori H, Sakata Y (1997) Donor linked fullerenes: Photoinduced electron transfer and its potential application. Adv Mater 9: 537–546.
[7]	Liddell PA, Kodis G, de la Garza L, et al. (2001) Photoinduced Electron Transfer in Tetrathiafulvalene−Porphyrin−Fullerene Molecular Triads. Helvetica Chimia Acta 84: 2765–2783.
[8]	Guldi DM (2002) Fullerene–porphyrin architectures; photosynthetic antenna and reaction center models. Chem Soc Rev 31: 22–36.
[9]	Imahori H, Fukuzumi S, (2004) Porphyrin- and Fullerene-Based Molecular Photovoltaic Devices. Adv Funct Mater 14: 525–536.
[10]	Buldum A, Reneker DH (2014) Fullerene-Porphyrin supramolecular nanocables. Nanotechnology 25: 235201.
[11]	BIOVIA Materials Studio modeling and simulation environment for materials. Available from: http://accelrys.com/products/collaborative-science/biovia-materials-studio/.
[12]	Rappi AK, Casewit CJ, Colwell KS, et al. (1992) UFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations. J Am Chem Soc 114: 10024–10035.
[13]	VandeVondele J, Krack M, Mohamed F, et al. (2005) QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Comput Phys Commun 167: 103–128.
[14]	Perdew JP, Burke K, Ernzerhof M (1996) Generalized Gradient Approximation Made Simple. Phys Rev Lett 78: 1396–1396.
[15]	VandeVondele J, Hutter J (2007) Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. J Chem Phys 127: 114105–114113.
[16]	VandeVondele J, Hutter J (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction, DFT-D for the 94 elements H-Pu. J Chem Phys 132: 154104–19.

Reader Comments

Your name:*

Email:*
© 2017 the Author(s), licensee AIMS Press. This is an open access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0)