In:
Applied Physics Letters, AIP Publishing, Vol. 120, No. 23 ( 2022-06-06)
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 C2/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 (R3¯) to phase-III (R3¯), 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.
Type of Medium:
Online Resource
ISSN:
0003-6951
,
1077-3118
Language:
English
Publisher:
AIP Publishing
Publication Date:
2022
detail.hit.zdb_id:
211245-0
detail.hit.zdb_id:
1469436-0
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