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

Chunbao Feng; Changhe Wu; Xin Luo; Tao Hu; Fanchuan Chen; Shichang Li; Shengnan Duan; Wenjie Hou; Dengfeng Li; Gang Tang; Gang Zhang

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

Journals >Journal of Semiconductors >Volume 44 >Issue 10 >Page 102101 > Article

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

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

Chunbao Feng^1,2, Changhe Wu¹, Xin Luo¹, Tao Hu¹..., Fanchuan Chen¹, Shichang Li^1,2, Shengnan Duan^1,2, Wenjie Hou³, Dengfeng Li^1,2,*, Gang Tang^4,** and Gang Zhang^5,***|Show fewer author(s)

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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DOI: 10.1088/1674-4926/44/10/102101 Cite this Article

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 Copy Citation Text

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

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

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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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