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. © 2017 Materials Research Society.

Surya, V.j., Sivalingam, Y., Sowmya, V.j., Elumalai, P., Magna, G., Paolesse, R., et al. (2017). Interaction of Pyrene Ligands with Neat and Defective Two Dimensional ZnO: A First Principles Study. MRS ADVANCES, 2(49), 2799-2805 [10.1557/adv.2017.548].

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

Sivalingam Y.
;
Magna G.;Paolesse R.;Di Natale C.;
2017

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. © 2017 Materials Research Society.
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore CHIM/07 - Fondamenti Chimici delle Tecnologie
Settore ING-INF/01 - Elettronica
English
Con Impact Factor ISI
Adsorption; Layered; Simulation
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85041283424&doi=10.1557/adv.2017.548&partnerID=40&md5=c41bbf61fe543593b4712094d4008337
Surya, V.j., Sivalingam, Y., Sowmya, V.j., Elumalai, P., Magna, G., Paolesse, R., et al. (2017). Interaction of Pyrene Ligands with Neat and Defective Two Dimensional ZnO: A First Principles Study. MRS ADVANCES, 2(49), 2799-2805 [10.1557/adv.2017.548].
Surya, Vj; Sivalingam, Y; Sowmya, Vj; Elumalai, P; Magna, G; Paolesse, R; Di Natale, C; Kawazoe, Y
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/193369
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