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Abstract <p>This research aims to investigate the impact of doping the organic compound C<sub>16</sub>H<sub>10</sub>Br<sub>2</sub>O<sub>2</sub> with various halogens (chlorine, fluorine, bromine, and iodine) on its structural, electronic, and optical properties. Modern computational simulation tools were employed to study the changes in molecular structure, charge distribution, and electron density upon the addition of each type of halogen. Additionally, the energy gap between molecular states was calculated, and the relative stability of the doped compounds was evaluated. The results revealed significant changes in the electronic and optical properties of the compound upon halogen doping. The type of halogen used was found to have a significant impact on these properties. The results indicate that some of the doped compounds possess promising properties for applications in optoelectronic devices, such as solar cells and organic light-emitting diodes.</p>

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Structural, Electronic, and Optical Properties of Halogen-Doped C16H10X2O2 (X = F, Cl, Br, I) Compounds for the Organic Electronics Applications

  • 期刊论文

  • 发表日期：

    2025年8月1日

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  • F. Benlakhdar,
  • M. Fatmi,
  • M. A. Ghebouli,
  • K. Bouferrache,
  • S. Alomairy,
  • A. Djemli,
  • I. Bouchama

摘要

Abstract

This research aims to investigate the impact of doping the organic compound C16H10Br2O2 with various halogens (chlorine, fluorine, bromine, and iodine) on its structural, electronic, and optical properties. Modern computational simulation tools were employed to study the changes in molecular structure, charge distribution, and electron density upon the addition of each type of halogen. Additionally, the energy gap between molecular states was calculated, and the relative stability of the doped compounds was evaluated. The results revealed significant changes in the electronic and optical properties of the compound upon halogen doping. The type of halogen used was found to have a significant impact on these properties. The results indicate that some of the doped compounds possess promising properties for applications in optoelectronic devices, such as solar cells and organic light-emitting diodes.