Abstract
Many heterogeneous and flat two dimensional (2D) materials with finite band gap have been researched for its suitability in exotic applications. For instance, zinc oxide (ZnO) with honey comb structure has optimum band gap that makes it eligible for opto-electronic applications. Recently, our research group have found that pyrene based tetratopic ligands (PTL) are suitable for functionalizing ZnO nanorods. In this study, neat and defective 2D ZnO layer is functionalized with different pyrene based ligands with various functional groups. First principles calculations are done and the degree of affinity of pyrene ligands towards neat and defective ZnO sheets is compared.
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K. S. Novoselov, A. K. Geim , S. V. Morozov, D. Jiang, Y. Zhang, S. V. Dubonos, I. V. Grigorieva, A. A. Firsov, Electric Field Effect in Atomically Thin Carbon Films, Science 306 (2004) 666–669.
K. Geim and K. S. Novoselov, The rise of graphene, Nat. Mater. 6, 183–191 (2007).
M. Xu, T. Liang, M. Shi, and H. Chen, Graphene-Like Two-Dimensional Materials, Chem. Rev. 113 (2013) 3766–3798.
Y. Sivalingam, E. Martinelli, A. Catini, G. Magna, G. Pomarico, F. Basoli, R. Paolesse and C. Di Natale, Gas-Sensitive Photoconductivity of Porphyrin-Functionalized ZnO Nanorods, J. Phys. Chem. C 116 (2012) 9151–9157.
Y. Sivalingam, G. Magna, G. Pomarico, A. Catini, E. Martinelli, R. Paolesse, and C. D. Natale, The influence of gas adsorption on photovoltage in porphyrin coated ZnO nanorods, J. Mater. Chem. 22 (2012) 20032–20037.
Y. Sivalingam, G. Magna, G. Pomarico, A. Catini, A, E. Martinelli, R. Paolesse, and C. Di Natale, The light enhanced gas selectivity of one-pot grown porphyrins coated ZnO nanorods, Sensors and Actuators B: Chemical 188, (2013) 475–481.
G. Magna, Y. Sivalingam, E. Martinelli, G. Pomarico, F. Basoli, R. Paolesse, and C. Di Natale, The influence of film morphology and illumination conditions on the sensitivity of porphyrins-coated ZnO nanorods, Analytica Chimica Acta, 810 (2014) 86–93.
Y. Sivalingam, R. Pudi, L. Lvova, G. Pomarico, F. Basoli, A. Catini, A. Legin, R. Paolesse, and C. Di Natale, The light modulation of the interaction of L-cysteine with porphyrins coated ZnO nanorods, Sensors and Actuators B: Chemical 209 (2015) 613–621.
Y. Sivalingam, P. Elumalai, S.V.J. Yuvaraj, G. Magna, V. J. Sowmya, R. Paolesse, K.-W. Chi, Y. Kawazoe, and C. D. Natale, “Interaction of VOCs with Pyrene Tetratopic Ligands Layered on ZnO Nanorods under Visible Light”, Journal of Photochemistry and Photobiology A: Chemistry 324 (2016) 62–69.
V. J. Surya, K. Iyakutti, H. Mizuseki and Y. Kawazoe, Tuning electronic structure of graphene: A first-principles study, IEEE trans. Nanotech. 34 (2012) 534–541.
G. Kresse, and J. Hafner, “Ab initio molecular dynamics for liquidmetals,” Phys. Rev. B 47 (1993) 558–561.; G. Kresse, and J. Furthmuller, “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set,” Phys. Rev. B 54 (1996)11169–11186.
J. P. Perdew, K. Burke, and M. Ernzerhof. Generalized gradient approximation made simple. Phys. Rev. Lett., 77:3865, 1996.;
J. P. Perdew, K. Burke, and M. Ernzerhof. Erratum: Generalized gradient approximation made simple. Phys. Rev. Lett., 78 (1997) 1396.
P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).; G. Kresse, and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59 (1999) 1758.
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Surya, V.J., Sivalingam, Y., Sowmya, V.J. et al. Interaction of Pyrene Ligands with Neat and Defective Two Dimensional ZnO: A First Principles Study. MRS Advances 2, 2799–2805 (2017). https://doi.org/10.1557/adv.2017.548
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DOI: https://doi.org/10.1557/adv.2017.548