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Issue 96, 2015
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Pressure modulates the phase stability and physical properties of zinc nitride iodine

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Abstract

To explore new stable phases in metal nitride halides, the structural, electronic and optical properties, and chemical bonding characteristics of Zn2NI under pressure were studied on the basis of crystal structure predicting evolution and density function calculations. Three new high-pressure phases of Zn2NI were revealed: Pna21 and Pnma-II phases with NZn4 tetrahedrons, and P63/mmc phase with NZn6 polyhedrons above 6, 23, and 94 GPa, respectively. The calculated electronic structures of all the phases of Zn2NI under pressure indicated that they are all semiconductors except P63/mmc phase. Therefore, pressure can simulated Zn2NI a transition from a semiconductor to a metal. The optical properties (e.g., absorption coefficient, dielectric function) of these high-pressure phases were also discussed.

Graphical abstract: Pressure modulates the phase stability and physical properties of zinc nitride iodine

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Publication details

The article was received on 21 Jul 2015, accepted on 09 Sep 2015 and first published on 09 Sep 2015


Article type: Paper
DOI: 10.1039/C5RA14426D
Citation: RSC Adv., 2015,5, 78754-78759
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    Pressure modulates the phase stability and physical properties of zinc nitride iodine

    X. Li, L. Xue, L. Tang and Z. Hu, RSC Adv., 2015, 5, 78754
    DOI: 10.1039/C5RA14426D

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