Hostname: page-component-586b7cd67f-rdxmf Total loading time: 0 Render date: 2024-11-23T07:41:00.505Z Has data issue: false hasContentIssue false
  • English
  • Français

Interaction of Pyrene Ligands with Neat and Defective Two Dimensional ZnO: A First Principles Study

Published online by Cambridge University Press:  04 September 2017

Velappa Jayaraman Surya ,
Yuvaraj Sivalingam ,
Velappa Jayaraman Sowmya ,
Palani Elumalai ,
Gabriele Magna ,
Roberto Paolesse ,
Corrado Di Natale  and
Yoshiyuki Kawazoe
Velappa Jayaraman Surya*
Affiliation:
Department of Physics and Nanotechnology SRM University, Kattankulathur, Kanchipuram DT, Tamil Nadu, India- 603203 SRM Research Institute SRM University, Kattankulathur, Kanchipuram DT, Tamil Nadu, India- 603203
Yuvaraj Sivalingam
Affiliation:
Department of Physics and Nanotechnology SRM University, Kattankulathur, Kanchipuram DT, Tamil Nadu, India- 603203 SRM Research Institute SRM University, Kattankulathur, Kanchipuram DT, Tamil Nadu, India- 603203
Velappa Jayaraman Sowmya
Affiliation:
Department of Electronic Engineering University of Rome Tor Vergata, Via del Politechnico 1, 00133Roma, Italy
Palani Elumalai
Affiliation:
Department of Chemistry University at Qatar, Doha23874, Qatar
Gabriele Magna
Affiliation:
Department of Electronic Engineering University of Rome Tor Vergata, Via del Politechnico 1, 00133Roma, Italy
Roberto Paolesse
Affiliation:
Department of Chemical Science and Technology University of Rome Tor Vergata, Via del Politechnico 1, 00133Roma, Italy
Corrado Di Natale
Affiliation:
Department of Electronic Engineering University of Rome Tor Vergata, Via del Politechnico 1, 00133Roma, Italy
Yoshiyuki Kawazoe
Affiliation:
New Industry Creation Hatchery Center 6-6-4 Aoba, Aramaki, Tohoku University, Sendai980-8579, Japan
*
*Corresponding author E-mail: [email protected]
Get access

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.

Keywords

SimulationLayeredAdsorption
Type
Articles
Information
MRS Advances , Volume 2 , Issue 49: International Materials Research Congress XXV , 2017 , pp. 2799 - 2805
Copyright
Copyright © Materials Research Society 2017 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

Novoselov, K. S., Geim, A. K., Morozov, S. V., Jiang, D., Zhang, Y., Dubonos, S. V., Grigorieva, I. V., Firsov, A. A., Electric Field Effect in Atomically Thin Carbon Films, Science 306 (2004) 666–669.Google Scholar
Geim, K. and Novoselov, K. S., The rise of graphene, Nat. Mater. 6, 183–191 (2007).CrossRefGoogle ScholarPubMed
Xu, M., Liang, T., Shi, M., and Chen, H., Graphene-Like Two-Dimensional Materials, Chem. Rev. 113 (2013) 3766–3798.Google Scholar
Sivalingam, Y., Martinelli, E., Catini, A., Magna, G., Pomarico, G., Basoli, F., Paolesse, R. and Di Natale, C., Gas-Sensitive Photoconductivity of Porphyrin-Functionalized ZnO Nanorods, J. Phys. Chem. C 116 (2012) 9151–9157.Google Scholar
Sivalingam, Y., Magna, G., Pomarico, G., Catini, A., Martinelli, E., Paolesse, R., and Natale, C. D., The influence of gas adsorption on photovoltage in porphyrin coated ZnO nanorods, J. Mater. Chem. 22 (2012) 20032–20037.CrossRefGoogle Scholar
Sivalingam, Y., Magna, G., Pomarico, G., Catini, A., Martinelli, A, E., Paolesse, R., and Di Natale, C., The light enhanced gas selectivity of one-pot grown porphyrins coated ZnO nanorods, Sensors and Actuators B: Chemical 188, (2013) 475–481.Google Scholar
Magna, G., Sivalingam, Y., Martinelli, E., Pomarico, G., Basoli, F., Paolesse, R., and Di Natale, C., The influence of film morphology and illumination conditions on the sensitivity of porphyrins-coated ZnO nanorods, Analytica Chimica Acta, 810 (2014) 86–93.Google Scholar
Sivalingam, Y., Pudi, R., Lvova, L., Pomarico, G., Basoli, F., Catini, A., Legin, A., Paolesse, R., and Di Natale, C., The light modulation of the interaction of L-cysteine with porphyrins coated ZnO nanorods, Sensors and Actuators B: Chemical 209 (2015) 613–621.Google Scholar
Sivalingam, Y., Elumalai, P., Yuvaraj, S.V.J., Magna, G., Sowmya, V. J., Paolesse, R., Chi, K.- W., Kawazoe, Y., and Natale, C. D., “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.Google Scholar
Surya, V. J., Iyakutti, K., Mizuseki, H. and Kawazoe, Y., Tuning electronic structure of graphene: A first-principles study, IEEE trans. Nanotech. 34 (2012) 534–541.Google Scholar
Kresse, G., and Hafner, J., “Ab initio molecular dynamics for liquidmetals,” Phys. Rev. B 47 (1993) 558–561.; Kresse, G., and Furthmuller, J., “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set,” Phys. Rev. B 54 (1996)11169–11186.Google Scholar
Perdew, J. P., Burke, K., and Ernzerhof, M.. Generalized gradient approximation made simple. Phys. Rev. Lett., 77:3865, 1996.;CrossRefGoogle ScholarPubMed
Perdew, J. P., Burke, K., and Ernzerhof, M.. Erratum: Generalized gradient approximation made simple. Phys. Rev. Lett., 78 (1997) 1396.Google Scholar
Blöchl, P. E., Phys. Rev. B 50, 17953 (1994).; Kresse, G., and Joubert, D., From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59 (1999) 1758.Google Scholar