Phase transformation of cadmium sulfide under high temperature and high pressure conditions

• Published in: Physical chemistry chemical physics : PCCP Vol. 16; no. 28; pp. 14899 - 1494
• Main Authors: Xiao, Jianwei, Wen, Bin, Melnik, Roderick, Kawazoe, Yoshiyuki, Zhang, Xiangyi
• Format: Journal Article
• Language: English
• Published: England 28.07.2014
• Subjects: Approximation; Cadmium; Cadmium sulfides; Density functional theory; Phase diagrams; Phase transformations; Semiconductors; Sulfides
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c4cp01003e

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. The pressure-temperature phase diagram of CdS is constructed using density functional theory combined with quasiharmonic approximation. Under ambient conditions, wz-CdS is the stable phase; under high temperature and pressure rs-CdS becomes the stable phase. zb-CdS is an intermediate phase in transforming from rs-CdS to wz-CdS.