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Pressure-induced phase transition and electronic properties of CdPX3 (X = S and Se) by first-principles calculation

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Abstract

The two-dimensional (2D) transition metal thiophosphates family CdPS3 and CdPSe3 are supposed to explore pressure-relevant structural and electronic behaviors as support to build 2D spintronic devices. The pressure-induced phase transition and electronic properties of CdPX3 are investigated up to 40 GPa using first-principles calculation. CdPS3 undergoes reversible phase transitions at around 1.5 GPa and 25 GPa from C2/m structure to structure and then to \(P\overline{3} 1m\) structure, while the reversible phase transitions of CdPSe3 are found at approximately 13 GPa from \(R\overline{3}\) structure to \(P\overline{3} 1m\) structure, reflected in the lattice constant mutation and cell volume collapse. The computed metallization transition is found at about 25 GPa and 13 GPa owing to energy band closure for CdPS3 and CdPSe3, respectively. As anisotropy increases with pressure, the enhanced metallic property is accompanied by the inter- and intra-layer sliding atom pairs induced by phase transition. The paper is conducive to considering the phase transition and metallization of CdPX3-type family under extreme conditions.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant Nos. 42005066, 11804249), the Natural Science Foundation of Tian** City (Grant Nos. 22JCQNJC01380, 18JCQNJC03700), the Open Project of State Key Laboratory of Superhard Materials (Jilin University) (Grant No. 202008), and the Tian** Research Innovation Project for Postgraduate Students (Grant No. 2022SKY128).

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Authors and Affiliations

  1. Tian** Key Laboratory of Optoelectronic Detection Technology and Systems, School of Electronics and Information Engineering, Tiangong University, Tian**, 300387, China

    Yuhong Li, Yang Liu, Yuyao Liu, **lu Sun, Hongwei Liu & Yuqiang Li

  2. Key Laboratory of Smart Grid of Ministry of Education, School of Electrical and Information Engineering, Tian** University, Tian**, 300072, China

    Qiang Zhang

  3. School of Semiconductor and Physics, North University of China, Taiyuan, 030051, China

    Ningning Su

  4. Tian** San’ an Optoelectronics Co., LTD, Tian**, 300384, China

    **aofeng Liu

  5. School of Physical Science and Technology, Tiangong University, Tian**, 300387, China

    Ningru **ao

Authors
  1. Yuhong Li
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Contributions

YL contributed to data curation, formal analysis, funding acquisition, investigation, visualization, and writing—original draft. YL contributed to data curation and investigation. YL contributed to formal analysis and visualization. QZ contributed to formal analysis and resources. NS contributed to methodology and software. XL contributed to formal analysis, funding acquisition, and project administration. JS contributed to formal analysis, funding acquisition, and supervision. NX contributed to formal analysis, funding acquisition, and project administration. HL contributed to formal analysis and resources. YL contributed to conceptualization, formal analysis, funding acquisition, supervision, and writing—review and editing.

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Correspondence to Yuqiang Li.

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Li, Y., Liu, Y., Liu, Y. et al. Pressure-induced phase transition and electronic properties of CdPX3 (X = S and Se) by first-principles calculation. J Mater Sci 58, 16144–16159 (2023). https://doi.org/10.1007/s10853-023-08998-z

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