J. Semicond. > 2023, Volume 44 > Issue 10 > 102101
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ARTICLES

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

 Corresponding author: Dengfeng Li, lidf@cqupt.edu.cn; Gang Tang, gtang@bit.edu.cn; Gang Zhang, zhangg@ihpc.a-star.edu.sg

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

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Abstract: Hydrostatic pressure provides an efficient way to tune and optimize the properties of solid materials without changing their composition. In this work, we investigate the electronic, optical, and mechanical properties of antiperovskite X3NP (X2+ = Ca, Mg) upon compression by first-principles calculations. Our results reveal that the system is anisotropic, and the lattice constant a of X3NP exhibits the fastest rate of decrease upon compression among the three directions, which is different from the typical Pnma phase of halide and chalcogenide perovskites. Meanwhile, Ca3NP has higher compressibility than Mg3NP due to its small bulk modulus. The electronic and optical properties of Mg3NP show small fluctuations upon compression, but those of Ca3NP are more sensitive to pressure due to its higher compressibility and lower unoccupied 3d orbital energy. For example, the band gap, lattice dielectric constant, and exciton binding energy of Ca3NP decrease rapidly as the pressure increases. In addition, the increase in pressure significantly improves the optical absorption and theoretical conversion efficiency of Ca3NP. Finally, the mechanical properties of X3NP are also increased upon compression due to the reduction in bond length, while inducing a brittle-to-ductile transition. Our research provides theoretical guidance and insights for future experimental tuning of the physical properties of antiperovskite semiconductors by pressure.

Key words: antiperovskite, hydrostatic pressure, physical properties, first-principles calculations



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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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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.

DownLoad: Full-Size Img PowerPoint
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[7]
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[8]
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[9]
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[10]
Fu P F, Hu S L, Tang J, et al. Material exploration via designing spatial arrangement of octahedral units: A case study of lead halide perovskites. Front Optoelectron, 2021, 14, 252 doi: 10.1007/s12200-021-1227-z
[11]
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[12]
Han D, Feng C B, Du M H, et al. Design of high-performance lead-free quaternary antiperovskites for photovoltaics via ion type inversion and anion ordering. J Am Chem Soc, 2021, 143, 12369 doi: 10.1021/jacs.1c06403
[13]
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[14]
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[15]
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[16]
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[17]
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[20]
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[22]
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    Received: 18 April 2023 Revised: Online: Accepted Manuscript: 20 June 2023Corrected proof: 06 September 2023Uncorrected proof: 07 September 2023Published: 10 October 2023

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      Article Navigation >  Journal of Semiconductors  > 2023  >  44(10): 102101
      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. doi: 10.1088/1674-4926/44/10/102101 ****C B Feng, C H Wu, X Luo, T Hu, F C Chen, S C Li, S N Duan, W J Hou, D F Li, G Tang, G Zhang. Pressure-dependent electronic, optical, and mechanical properties of antiperovskite X3NP (X = Ca, Mg): A first-principles study[J]. J. Semicond, 2023, 44(10): 102101. doi: 10.1088/1674-4926/44/10/102101
      Citation:
      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. doi: 10.1088/1674-4926/44/10/102101 ****
      C B Feng, C H Wu, X Luo, T Hu, F C Chen, S C Li, S N Duan, W J Hou, D F Li, G Tang, G Zhang. Pressure-dependent electronic, optical, and mechanical properties of antiperovskite X3NP (X = Ca, Mg): A first-principles study[J]. J. Semicond, 2023, 44(10): 102101. doi: 10.1088/1674-4926/44/10/102101
      shu

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

      DOI: 10.1088/1674-4926/44/10/102101
      • 1.

        School of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, China

      • 2.

        Institute for Advanced Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, China

      • 3.

        School of Computer Science and Technology, Northwestern Polytechnical University, Xi’an 710129, China

      • 4.

        Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology, Beijing 100081, China

      • 5.

        Institute of High Performance Computing, A*STAR, 138632, Singapore

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      • Chunbao Feng：got his doctor's degree in 2013 from University of Electronic Science and Technology of China and his master's degree in 2008 from Shanghai University. Now he is an associated professor at School of Science, Chongqing University of Posts and Telecommunications. His research focuses on the material design in the perovskite-based solar cell absorbers
      • Gang Tang：received his PhD from Beijing Institute of Technology in 2019. Then, he did postdoctoral studies at University of Liège in Belgium. Currently, he is an Associate professor at Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology. His research focuses on the first-principles simulations of optoelectronic semiconductors
      • Corresponding author: lidf@cqupt.edu.cn; gtang@bit.edu.cn; zhangg@ihpc.a-star.edu.sg
      • Received Date: 2023-04-18
        Available Online: 2023-06-20

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