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 | |
刊名 | Applied Physics Letters |
2022 | |
卷号 | 120期号:23页码:7 |
ISSN号 | 0003-6951 |
DOI | 10.1063/5.0089478 |
英文摘要 | 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. |
URL标识 | 查看原文 |
语种 | 英语 |
内容类型 | 期刊论文 |
源URL | [http://ir.ciomp.ac.cn/handle/181722/67003] |
专题 | 中国科学院长春光学精密机械与物理研究所 |
推荐引用方式 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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