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<p>In this study, we have investigated the physical properties Ca<sub>3</sub>XN (X=As, Sb, Bi) in terms of electronic, optical, and thermoelectric employing the first-principles calculations using wien2k as calculator. We observed that the configurations favor cubic phase with at tolerance factor ranging 0.86–0.97. Additionally, the lower formation energies suggested its energetically stability. Moreover, the non-negative frequencies in the phonon spectra and small energy fluctuations in the molecular dynamics confirm their suitable dynamical and thermodynamic nature. Furthermore, Ca<sub>3</sub>XN (X=As, Sb, Bi) exhibit a semiconductor nature. Interestingly, the direct band gaps (1.12&#xa0;eV to 1.58&#xa0;eV), could be promising for the application in electronics devices due to less energy loss. The Ca<sub>3</sub>XN (X=As, Sb, Bi) absorb light in wide range from visible to ultraviolet region. Moreover, the thermoelectric properties show a comparatively high zT for Ca<sub>3</sub>BiN (0.81), which could be promising for the thermoelectric devices. Thus, based on our results the Ca<sub>3</sub>XN (X=As, Sb, Bi) could be promising in electronic and thermoelectric devices.</p>

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An investigation on the physical properties of Ca3XN (X=As, Sb, Bi) anti-perovskites for energy-based devices: a DFT study

  • 期刊论文

  • 发表日期：

    2026年3月5日

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  • Rizwan Manzoor,
  • Naseem Shoukat,
  • Sohail Mumtaz,
  • Abdul Wahab,
  • Farooq Ali,
  • Muhammad Yaseen,
  • Hamid Ullah

摘要

In this study, we have investigated the physical properties Ca3XN (X=As, Sb, Bi) in terms of electronic, optical, and thermoelectric employing the first-principles calculations using wien2k as calculator. We observed that the configurations favor cubic phase with at tolerance factor ranging 0.86–0.97. Additionally, the lower formation energies suggested its energetically stability. Moreover, the non-negative frequencies in the phonon spectra and small energy fluctuations in the molecular dynamics confirm their suitable dynamical and thermodynamic nature. Furthermore, Ca3XN (X=As, Sb, Bi) exhibit a semiconductor nature. Interestingly, the direct band gaps (1.12 eV to 1.58 eV), could be promising for the application in electronics devices due to less energy loss. The Ca3XN (X=As, Sb, Bi) absorb light in wide range from visible to ultraviolet region. Moreover, the thermoelectric properties show a comparatively high zT for Ca3BiN (0.81), which could be promising for the thermoelectric devices. Thus, based on our results the Ca3XN (X=As, Sb, Bi) could be promising in electronic and thermoelectric devices.