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<p>In pursuit of novel optoelectronic materials, phthalimide doped with potassium hydroxide single crystals (PPH) were grown using the slow evaporation method. The crystal crystallizes in the monoclinic system with the space group of P2₁/c and unit cell parameters <i>a</i> = 10.3528(10) Å, <i>b</i> = 11.4203(11) Å, <i>c</i> = 7.3025(7) Å, β = 100.711(2)°, with a unit cell volume of 848.35(14) ų and Z = 4. The calculated density is 1.591gcm<sup>–3</sup> with a formula weight of 203.24&#xa0;g.mol<sup>-1</sup>. The molecular geometry, vibrational wavenumbers and optimized structure were investigated using DFT/M062X with the level of 6–31 + G** basis set. The direct optical band gap value of the crystal was found to be 4.79&#xa0;eV which is close agreement with the calculated HOMO–LUMO energy gap value of 4.68&#xa0;eV. The relatively large band gap and high transparency in the visible region make PPH crystals promising for UV filtering, transparent optoelectronic windows. FT–IR and FT–Raman spectra were obtained to determine the functional groups. MEP was performed to examine molecular reactivity. The volume of the surface calculated by Hirshfeld is 198.63 Ǻ<sup>3</sup>, with the calculated area is 201.54 Ǻ<sup>2</sup>. 2D fingerprint analyses revealed that H···H contacts dominate intermolecular interactions. Z–scan measurements yielded the optical limiting threshold, onset value and two–photon absorption coefficient, highlighting the crystal’s strong optical limiting capability and them for optoelectronic and laser safety device applications.</p>

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Computational analysis of structural, electronics and optical properties of KOH doped phthalimide single crystal

  • 期刊论文

  • 发表日期：

    2026年1月3日

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  • Manjula Manivannan,
  • Sivasubramanian Murugaiyan,
  • Shalini Thilakar,
  • Samuel Ebinezer Balakrishnan,
  • Manimehan Ilangopathy,
  • TCS Girisun

摘要

In pursuit of novel optoelectronic materials, phthalimide doped with potassium hydroxide single crystals (PPH) were grown using the slow evaporation method. The crystal crystallizes in the monoclinic system with the space group of P2₁/c and unit cell parameters a = 10.3528(10) Å, b = 11.4203(11) Å, c = 7.3025(7) Å, β = 100.711(2)°, with a unit cell volume of 848.35(14) ų and Z = 4. The calculated density is 1.591gcm–3 with a formula weight of 203.24 g.mol-1. The molecular geometry, vibrational wavenumbers and optimized structure were investigated using DFT/M062X with the level of 6–31 + G** basis set. The direct optical band gap value of the crystal was found to be 4.79 eV which is close agreement with the calculated HOMO–LUMO energy gap value of 4.68 eV. The relatively large band gap and high transparency in the visible region make PPH crystals promising for UV filtering, transparent optoelectronic windows. FT–IR and FT–Raman spectra were obtained to determine the functional groups. MEP was performed to examine molecular reactivity. The volume of the surface calculated by Hirshfeld is 198.63 Ǻ3, with the calculated area is 201.54 Ǻ2. 2D fingerprint analyses revealed that H···H contacts dominate intermolecular interactions. Z–scan measurements yielded the optical limiting threshold, onset value and two–photon absorption coefficient, highlighting the crystal’s strong optical limiting capability and them for optoelectronic and laser safety device applications.