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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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Article information


Submitted
21 Jul 2015
Accepted
09 Sep 2015
First published
09 Sep 2015

RSC Adv., 2015,5, 78754-78759
Article type
Paper

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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