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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: surya.j@ktr.srmuniv.ac.in
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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 

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References

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