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

Velappa Jayaraman Surya, Yuvaraj Sivalingam, Velappa Jayaraman Sowmya, Palani Elumalai, Gabriele Magna, Roberto Paolesse, Corrado Di Natale, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)2799-2805
Number of pages7
JournalMRS Advances
Volume2
Issue number49
DOIs
Publication statusPublished - 2017 Jan 1

Keywords

  • Adsorption
  • Layered
  • Simulation

ASJC Scopus subject areas

  • Mechanical Engineering
  • Mechanics of Materials
  • Materials Science(all)
  • Condensed Matter Physics

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