Pressure-induced phase transitions in weak interlayer coupling CdPS3

doi:10.1063/5.0089478

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	Pressure-induced phase transitions in weak interlayer coupling CdPS3
	M. M. Niu; H. W. Cheng; X. L. Li; J. Yu; X. W. Yang; Y. Q. Gao; R. G. Liu; Y. Cao; K. Y. He; X. J. Xie; Q. Shen; M. Lu; L. Wang; T. T. Yin and J. X. Yan
	2022
Source Publication	Applied Physics Letters
ISSN	0003-6951
Volume	120 Issue:23 Pages:7
Abstract	Metal phosphorus trichalcogenides (MPX3: M = Fe, Co, Ni, Cd, Mn; X = S or Se) represent a family of two-dimensional (2D) layered materials with an exceptional response to high pressure and a remarkable structural flexibility originating from the weak interlayer coupling. Despite their interest for applications, the knowledge about pressure-driven phase transitions of cadmium compounds is still limited. In this paper, we fill this gap and provide an accurate description of the structural evolution of CdPS3 by combining high-pressure experiments and first-principle calculations. We have performed high-throughput screening of the low-energy stacking configurations and found a phase evolution starting with C 2 / m space group at 12 GPa using the generalized evolutionary metadynamics method. Then, high-pressure experiments have been used to reveal a structural transition from phase-I (C2/m) to phase-II (R <(3)over bar >) to phase-III (R <(3)over bar >), which is marked by the appearance and vanishing of the Raman band at approximately 30-250 cm(-1) in good agreement with our theoretical predictions. Our study paves the way to the understanding of pressure-induced phase transitions in weak interlayer coupling 2D CdPS3 materials. Published under an exclusive license by AIP Publishing.
DOI	10.1063/5.0089478
URL	查看原文
Indexed By	sci ; ei
Language	英语
Citation statistics
Document Type	期刊论文
Identifier	http://ir.ciomp.ac.cn/handle/181722/67003
Collection	中国科学院长春光学精密机械与物理研究所
Recommended Citation GB/T 7714	M. M. Niu,H. W. Cheng,X. L. Li,et al. Pressure-induced phase transitions in weak interlayer coupling CdPS3[J]. Applied Physics Letters,2022,120(23):7.
APA	M. M. Niu.,H. W. Cheng.,X. L. Li.,J. Yu.,X. W. Yang.,...&T. T. Yin and J. X. Yan.(2022).Pressure-induced phase transitions in weak interlayer coupling CdPS3.Applied Physics Letters,120(23),7.
MLA	M. M. Niu,et al."Pressure-induced phase transitions in weak interlayer coupling CdPS3".Applied Physics Letters 120.23(2022):7.

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中国科学院长春光学精密机械与物理研究所