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Issue 28, 2014
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Phase transformation of cadmium sulfide under high temperature and high pressure conditions

Jianwei Xiao,a  Bin Wen,*a  Roderick Melnik,b  Yoshiyuki Kawazoecd  and  Xiangyi Zhanga 
Author affiliations

* Corresponding authors

a State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China
E-mail: wenbin@ysu.edu.cn

b M2NeT Lab, Wilfrid Laurier University, Waterloo, 75 University Ave. West, Ontario, Canada N2L 3C5

c New Industry Creation Hatchery Center, Tohoku University, 6-6-4 Aramaki-aza-Aoba, Aoba-ku, Japan

d Institute of Thermophysics, Siberian Branch of the Russian Academy of Sciences, 1, Lavyrentyev Avenue, Novosibirsk 630090, Russia

Abstract

Cadmium sulfide (CdS) is one of the most significant wide band gap semiconductors, and knowledge of the phase transformation of CdS under high temperature and pressure is especially important for its applications. The pressure–temperature phase diagram and the phase transformation pathways of CdS have been investigated by using density functional theory combined with quasiharmonic approximation. Our results indicated that under ambient conditions, wz-CdS is a stable phase, while under high temperature and pressure, rs-CdS becomes the stable phase. It is also found that zb-CdS is an intermediate phase in transforming from rs-CdS to wz-CdS. Therefore, although there are no zb-CdS phase regions in the CdS pressure–temperature phase diagram, zb-CdS can be found in some prepared experiments.

Graphical abstract: Phase transformation of cadmium sulfide under high temperature and high pressure conditions

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Publication details

The article was received on 08 Mar 2014, accepted on 29 Apr 2014 and first published on 01 May 2014


Article type: Paper
DOI: 10.1039/C4CP01003E
Citation: Phys. Chem. Chem. Phys., 2014,16, 14899-14904
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    Phase transformation of cadmium sulfide under high temperature and high pressure conditions

    J. Xiao, B. Wen, R. Melnik, Y. Kawazoe and X. Zhang, Phys. Chem. Chem. Phys., 2014, 16, 14899
    DOI: 10.1039/C4CP01003E

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