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Issue 23, 2012
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Synthesis and high-pressure transformation of metastable wurtzite-structured CuGaS2 nanocrystals

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Abstract

The metastable wurtzite nanocrystals of CuGaS2 have been synthesized through a facile and effective one-pot solvothermal approach. Through the Rietveld refinement on experimental X-ray diffraction patterns, we have unambiguously determined the structural parameters and the disordered nature of this wurtzite phase. The metastability of wurtzite structure with respect to the stable chalcopyrite structure was testified by a precise theoretical total energy calculation. Subsequent high-pressure experiments were performed to establish the isothermal phase stability of this wurtzite phase in the pressure range of 0–15.9 GPa, above which another disordered rock salt phase crystallized and remained stable up to 30.3 GPa, the highest pressure studied. Upon release of pressure, the sample was irreversible and intriguingly converted into the energetically more favorable and ordered chalcopyrite structure as revealed by the synchrotron X-ray diffraction and the high-resolution transmission electron microscopic measurements. The observed phase transitions were rationalized by first-principles calculations. The current research surely establishes a novel phase transition sequence of disorder → disorder → order, where pressure has played a significant role in effectively tuning stabilities of these different phases.

Graphical abstract: Synthesis and high-pressure transformation of metastable wurtzite-structured CuGaS2 nanocrystals

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Publication details

The article was received on 26 Jun 2012, accepted on 28 Sep 2012 and first published on 03 Oct 2012


Article type: Paper
DOI: 10.1039/C2NR31629C
Citation: Nanoscale, 2012,4, 7443-7447
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    Synthesis and high-pressure transformation of metastable wurtzite-structured CuGaS2 nanocrystals

    N. Xiao, L. Zhu, K. Wang, Q. Dai, Y. Wang, S. Li, Y. Sui, Y. Ma, J. Liu, B. Liu, G. Zou and B. Zou, Nanoscale, 2012, 4, 7443
    DOI: 10.1039/C2NR31629C

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