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<p>2-Bromo-6-chloro-4-nitroaniline (C<sub>6</sub>H<sub>4</sub>BrClN<sub>2</sub>O<sub>2</sub>) crystals have been successfully synthesised by solution evaporation technique. Single crystal XRD is used to verify its structure like monoclinic system and P2<sub>1</sub>/c space group. Functional groups were identified by Fourier Transform Infrared (FT‑IR) spectroscopy. Optical transmittance was examined using Ultraviolet–Visible (UV–Vis) spectroscopy, giving a band‑gap energy of 4.14&#xa0;eV for calculated 4.1&#xa0;eV for Tauc’s plot. Thermal stability was evaluated by Thermogravimetric Analysis (TGA), showing the material remains stable up to 137&#xa0;°C. Mechanical testing indicated that BCN is a relatively soft organic crystal. Electrical properties and Laser Damage Threshold (LDT) were also assessed. Quantum‑chemical calculations, including Highest Occupied Molecular Orbital–Lowest Unoccupied Molecular Orbital (HOMO–LUMO) and Molecular Electrostatic Potential (MEP) analyses, complemented the experimental findings, and theoretical Nonlinear Optical (NLO) parameters were computed. Z‑scan (Z‑scan) measurements confirmed third‑order NLO activity with reverse‑saturation absorption and a positive nonlinear refractive index. These results position BCN as a promising candidate for optoelectronic and NLO device applications.</p>

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Investigation of 2-bromo-6-chloro-4-nitroaniline single crystals for laser and optoelectronics: a nonlinear optical perspective

  • 期刊论文

  • 发表日期：

    2025年12月18日

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  • C. S. Juliet Brintha,
  • M. Jini Pramila

摘要

2-Bromo-6-chloro-4-nitroaniline (C6H4BrClN2O2) crystals have been successfully synthesised by solution evaporation technique. Single crystal XRD is used to verify its structure like monoclinic system and P21/c space group. Functional groups were identified by Fourier Transform Infrared (FT‑IR) spectroscopy. Optical transmittance was examined using Ultraviolet–Visible (UV–Vis) spectroscopy, giving a band‑gap energy of 4.14 eV for calculated 4.1 eV for Tauc’s plot. Thermal stability was evaluated by Thermogravimetric Analysis (TGA), showing the material remains stable up to 137 °C. Mechanical testing indicated that BCN is a relatively soft organic crystal. Electrical properties and Laser Damage Threshold (LDT) were also assessed. Quantum‑chemical calculations, including Highest Occupied Molecular Orbital–Lowest Unoccupied Molecular Orbital (HOMO–LUMO) and Molecular Electrostatic Potential (MEP) analyses, complemented the experimental findings, and theoretical Nonlinear Optical (NLO) parameters were computed. Z‑scan (Z‑scan) measurements confirmed third‑order NLO activity with reverse‑saturation absorption and a positive nonlinear refractive index. These results position BCN as a promising candidate for optoelectronic and NLO device applications.