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Journal of Semiconductors, Volume. 44, Issue 10, 102101(2023)

Pressure-dependent electronic, optical, and mechanical properties of antiperovskite X3NP (X = Ca, Mg): A first-principles study

Chunbao Feng1,2, Changhe Wu1, Xin Luo1, Tao Hu1, Fanchuan Chen1, Shichang Li1,2, Shengnan Duan1,2, Wenjie Hou3, Dengfeng Li1,2、*, Gang Tang4、**, and Gang Zhang5、***
Author Affiliations
  • 1School of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, China
  • 2Institute for Advanced Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, China
  • 3School of Computer Science and Technology, Northwestern Polytechnical University, Xi’an 710129, China
  • 4Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology, Beijing 100081, China
  • 5Institute of High Performance Computing, A*STAR, 138632, Singapore
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    (Color online) (a) Side view and (b) top view of the atomic structure of Pnma (3D). (c) Top view of the atomic structure of Pnma (1D). Phonon spectra for (d) Ca3NP and (e) Mg3NP with Pnma (3D) space group. Visualization was performed with VESTA[50].

    Fig. 1. (Color online) (a) Side view and (b) top view of the atomic structure of Pnma (3D). (c) Top view of the atomic structure of Pnma (1D). Phonon spectra for (d) Ca3NP and (e) Mg3NP with Pnma (3D) space group. Visualization was performed with VESTA[50].

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    (Color online) (a) Evolution of lattice parameters with pressure and (b) equation of state of Ca3NP. (c) Evolution of lattice parameters with pressure and (d) equation of state of Mg3NP.

    Fig. 2. (Color online) (a) Evolution of lattice parameters with pressure and (b) equation of state of Ca3NP. (c) Evolution of lattice parameters with pressure and (d) equation of state of Mg3NP.

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    (Color online) (a) The bandgap of Ca3NP (square) and Mg3NP (circle), (b) the average hole (square) and electronic (circle) effective masses (m0) of Ca3NP (line) and Mg3NP (dot), (c) the electronic (line) and ionic (dot) dielectric constant of Ca3NP (square) and Mg3NP (circle), and (d) the exciton binding energy (meV) of Ca3NP (square) and Mg3NP (circle) under different pressures.

    Fig. 3. (Color online) (a) The bandgap of Ca3NP (square) and Mg3NP (circle), (b) the average hole (square) and electronic (circle) effective masses (m0) of Ca3NP (line) and Mg3NP (dot), (c) the electronic (line) and ionic (dot) dielectric constant of Ca3NP (square) and Mg3NP (circle), and (d) the exciton binding energy (meV) of Ca3NP (square) and Mg3NP (circle) under different pressures.

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    (Color online) (a) The optical absorption and (b) SLME of Ca3NP and Mg3NP under different pressures.

    Fig. 4. (Color online) (a) The optical absorption and (b) SLME of Ca3NP and Mg3NP under different pressures.

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    (Color online) The elastic constants of (a) Ca3NP and (b) Mg3NP under different pressures.

    Fig. 5. (Color online) The elastic constants of (a) Ca3NP and (b) Mg3NP under different pressures.

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    (Color online) The orientational-dependence of Young's modulus Y (GPa) along the (a) (100), (b) (010), (c) (001) planes for Ca3NP and the (d) (100), (e) (010), (f) (001) planes for Mg3NP under different pressures.

    Fig. 6. (Color online) The orientational-dependence of Young's modulus Y (GPa) along the (a) (100), (b) (010), (c) (001) planes for Ca3NP and the (d) (100), (e) (010), (f) (001) planes for Mg3NP under different pressures.

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    Chunbao Feng, Changhe Wu, Xin Luo, Tao Hu, Fanchuan Chen, Shichang Li, Shengnan Duan, Wenjie Hou, Dengfeng Li, Gang Tang, Gang Zhang. Pressure-dependent electronic, optical, and mechanical properties of antiperovskite X3NP (X = Ca, Mg): A first-principles study[J]. Journal of Semiconductors, 2023, 44(10): 102101

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    Paper Information

    Category: Articles

    Received: Apr. 18, 2023

    Accepted: --

    Published Online: Dec. 26, 2023

    The Author Email:

    DOI:10.1088/1674-4926/44/10/102101

    Topics

    laser devices and laser physics
    Lasers and Laser Optics
    Laser physics
    laser manufacturing
    Instrumentation, Measurement and Metrology