Copper-doped Al12N12 nano-cages: potential candidates for nonlinear optical materials

Copper-doped Al12N12 nano-cages: potential candidates for nonlinear optical materials DFT calculations have been performed to study geometric, electronic and NLO properties of copper-doped Al12N12 nano-cages. Doping of copper significantly reduces HOMO–LUMO gap of the nano-cages. The most prominent change in E g is observed for Cu@R6 (copper at the center of the six-membered ring), where E g is reduced by 52% of the original value. Total and partial densities of states have been plotted for all the structures revealing that a new HOMO has appeared between the original frontier molecular orbitals of Al12N12. Polarizabilities and hyperpolarizabilities show manifold increase (α = 418 au and β 0 = 1.8 × 104 au for Cu@R6) than pure Al12N12. TD-DFT calculations have been performed to obtain crucial excited states to account for the high hyperpolarizability values. The hyperpolarizability trend estimated from the two-level method and DFT calculations correlates nicely. The hyperpolarizability trend is justified nicely from the decreased E g. These findings designate such doped nano-cages as excellent candidates for their potential applications in electronic devices. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Applied Physics A: Materials Science Processing Springer Journals
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Publisher
Springer Berlin Heidelberg
Copyright
Copyright © 2017 by Springer-Verlag GmbH Germany, part of Springer Nature
Subject
Physics; Condensed Matter Physics; Optical and Electronic Materials; Nanotechnology; Characterization and Evaluation of Materials; Surfaces and Interfaces, Thin Films; Operating Procedures, Materials Treatment
ISSN
0947-8396
eISSN
1432-0630
D.O.I.
10.1007/s00339-017-1425-0
Publisher site
See Article on Publisher Site

Abstract

DFT calculations have been performed to study geometric, electronic and NLO properties of copper-doped Al12N12 nano-cages. Doping of copper significantly reduces HOMO–LUMO gap of the nano-cages. The most prominent change in E g is observed for Cu@R6 (copper at the center of the six-membered ring), where E g is reduced by 52% of the original value. Total and partial densities of states have been plotted for all the structures revealing that a new HOMO has appeared between the original frontier molecular orbitals of Al12N12. Polarizabilities and hyperpolarizabilities show manifold increase (α = 418 au and β 0 = 1.8 × 104 au for Cu@R6) than pure Al12N12. TD-DFT calculations have been performed to obtain crucial excited states to account for the high hyperpolarizability values. The hyperpolarizability trend estimated from the two-level method and DFT calculations correlates nicely. The hyperpolarizability trend is justified nicely from the decreased E g. These findings designate such doped nano-cages as excellent candidates for their potential applications in electronic devices.

Journal

Applied Physics A: Materials Science ProcessingSpringer Journals

Published: Dec 1, 2017

References

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