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Title: Pressure-induced phase transitions in weak interlayer coupling CdPS₃
Authors: Niu, Mengmeng
Cheng, Haowei
Li, Xianglin
Yu, Jia
Yang, Xiaowei
Gao, Yuqin
Liu, Ruigang
Cao, Yang
He, Kaiyue
Xie, Xiaoji
Shen, Qian
Lu, Min
Wang, Lin
Yin, Tingting
Yan, Jiaxu
Keywords: Science::Physics
Issue Date: 2022
Source: Niu, M., Cheng, H., Li, X., Yu, J., Yang, X., Gao, Y., Liu, R., Cao, Y., He, K., Xie, X., Shen, Q., Lu, M., Wang, L., Yin, T. & Yan, J. (2022). Pressure-induced phase transitions in weak interlayer coupling CdPS₃. Applied Physics Letters, 120(23), 233104-.
Journal: Applied Physics Letters 
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 (C 2 / m) to phase-II (R 3 ¯) to phase-III (R 3 ¯), 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.
ISSN: 0003-6951
DOI: 10.1063/5.0089478
Schools: School of Physical and Mathematical Sciences 
Rights: © 2022 Author(s). All rights reserved. This paper was published by AIP Publishing in Applied Physics Letters and is made available with permission of Author(s).
Fulltext Permission: open
Fulltext Availability: With Fulltext
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