Molecular Dynamics Simulations of the Formation Processes and Luminescence Properties of Zn-ZnO Core-Shell Nanostructures

Authors S.S. Savka1, Yu.I. Venhryn1, A.S. Serednytski1, D.I. Popovych1, 2

1Pidstryhach Institute for Applied Problems of Mechanics and Mathematics NASU, 3b, Naukova Str., 79060 Lviv, Ukraine

2National University “Lvivska Polytechnika”, 12, Bandera Str., 79013 Lviv, Ukraine

Issue Volume 10, Year 2018, Number 3
Dates Received 25 February 2018; published online 25 June 2018
Citation S.S. Savka, Yu.I. Venhryn, A.S. Serednytski, D.I. Popovych, J. Nano- Electron. Phys. 10 No 3, 03008 (2018)
PACS Number(s) 02.70.Ns, 81.07.Wx, 78.55.Et
Keywords Nanopowders, Core-Shell structure, Metal oxides, Photoluminescence (17) , Molecular dynamics.

We carried out molecular dynamics (MD) simulations of the oxidation of zinc nanoclusters to investigate the process of the formation of Zn-ZnO “core-shell” nanoclusters. In the present work it is being shown that the structure, shape and oxide layer thickness of the obtained particles directly depend on the initial oxygen density and initial temperature of the system. An increase of initial oxygen density the oxide layer thickness of obtained nanoparticles increase to a certain limit. During the analysis it was found, that created clusters mainly preserved their structure of core, but structure of shell commonly was amorphous. Also, we had studied the luminescence properties of experimentally created nanostructures. It was observed increase in quantum efficiency of luminescence.

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