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<p>This work presents an integrated experimental and theoretical investigation of sulphamic acid single crystals to elucidate their structural, electronic, and optical characteristics. Single-crystal X-ray diffraction confirmed the crystallographic parameters, showing excellent agreement with density functional theory (DFT)-optimized structures (<i>R</i><sup>2</sup> &gt; 0.95). Vibrational and electronic properties were explored through Raman and UV–Vis spectroscopy, further validated by DFT and time-dependent DFT (TD-DFT) simulations. The calculated electronic band gap (5.85&#xa0;eV) closely matched the experimentally derived optical band gap (5.86&#xa0;eV), confirming the wide-band-gap insulating nature of sulphamic acid. Natural Bond Orbital (NBO) and Reduced Density Gradient (RDG) analyses highlighted the significance of oxygen lone-pair interactions in stabilizing non-covalent networks via hyperconjugative delocalization into S₁–N₄ antibonding orbitals. Photoluminescence spectra exhibited sub-band-gap emissions attributed to localized defect states, consistent with theoretical predictions. The Commission Internationale de l’Éclairage (CIE) chromaticity coordinates underscored the material’s potential for optoelectronic device applications. Sulphamic acid’s wide-band-gap, great optical transparency, and steady blue emission properties make it a promising candidate for UV-optical components, fluorescence-based sensors, and low-energy optoelectronic systems. Overall, this study demonstrates the strong predictive capability of DFT in correlating structure–property relationships and provides new insights into the electronic interactions and photophysical behaviour of sulphamic acid crystals.</p>

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Structure–property correlation and photophysical behavior of sulphamic acid crystals: a combined experimental and DFT approach

  • 期刊论文

  • 发表日期：

    2025年12月16日

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  • B. R. Akshata,
  • E. Krishnakanth,
  • P. R. Deepthi

摘要

This work presents an integrated experimental and theoretical investigation of sulphamic acid single crystals to elucidate their structural, electronic, and optical characteristics. Single-crystal X-ray diffraction confirmed the crystallographic parameters, showing excellent agreement with density functional theory (DFT)-optimized structures (R2 > 0.95). Vibrational and electronic properties were explored through Raman and UV–Vis spectroscopy, further validated by DFT and time-dependent DFT (TD-DFT) simulations. The calculated electronic band gap (5.85 eV) closely matched the experimentally derived optical band gap (5.86 eV), confirming the wide-band-gap insulating nature of sulphamic acid. Natural Bond Orbital (NBO) and Reduced Density Gradient (RDG) analyses highlighted the significance of oxygen lone-pair interactions in stabilizing non-covalent networks via hyperconjugative delocalization into S₁–N₄ antibonding orbitals. Photoluminescence spectra exhibited sub-band-gap emissions attributed to localized defect states, consistent with theoretical predictions. The Commission Internationale de l’Éclairage (CIE) chromaticity coordinates underscored the material’s potential for optoelectronic device applications. Sulphamic acid’s wide-band-gap, great optical transparency, and steady blue emission properties make it a promising candidate for UV-optical components, fluorescence-based sensors, and low-energy optoelectronic systems. Overall, this study demonstrates the strong predictive capability of DFT in correlating structure–property relationships and provides new insights into the electronic interactions and photophysical behaviour of sulphamic acid crystals.