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<p>Polyaromatic Hydrocarbons (PAHs) are a versatile class of organic compounds mainly studied for their unique electronic and tunable optical characteristics and applications. This study presents a comparative quantum computational exploration of novel boron and nitrogen-doped PAH derivatives. Specifically, we have designed ten unique structures, designated as BPAH-1 to BPAH-5 and NPAH-1 to NPAH-5, incorporating boron and nitrogen substitutions. Using DFT and TD-DFT methods, BPAH-3 and NPAH-3 consistently exhibit enhanced linear isotropic (α<sub>iso</sub>) and anisotropic (α<sub>aniso</sub>) polarizabilities and demonstrate enhanced &lt; γ &gt; values. In particular, the α<sub>iso</sub> values for BPAH-3 and NPAH-3 are 66.08 × 10⁻²⁴ esu and 64.25 × 10⁻²⁴ esu, respectively. Impressively, these systems achieved &lt; γ &gt; amplitudes as high as 206 × 10⁻³⁶ esu (BPAH-3) and 144.4 × 10⁻³⁶ esu (NPAH-3), surpassing the benchmark NLO molecule, <i>para</i>-nitroaniline (<i>p</i>-NA), approximately 28.61 and 20.06 times, respectively, at the same theoretical level. Solvent effects using the PCM model reveal further enhancements; the &lt; γ &gt; value of BPAH-3 increases by approximately 2.94 times in chloroform and 4.30 times in methanol, highlighting its robust performance under different solvent conditions. TD-DFT calculations further confirmed the highest NLO response of BPAH-3, showing the lowest value of transition energy 2.694 eV. BPAH-3 and NPAH-3 systems also show excellent light-harvesting efficiencies of 0.641&#xa0;eV and 0.657&#xa0;eV, respectively. Our findings identify the significant potential of these novel derivatives, with the BPAH-3 compound standing out, for advanced optoelectronic applications, including OLED displays, NLO devices for photonics, high-speed optical communication, and next-generation solar cells.</p>

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Computational tailoring of polycyclic aromatic hydrocarbons by N and B atoms: insights into NLO response, solvent effects and photovoltaic properties

  • 期刊论文

  • 发表日期：

    2026年2月12日

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  • Shamsa Bibi,
  • Uswa Mustafa,
  • Shabbir Muhammad,
  • Iqra Kaifi,
  • Shafiq UrRehman,
  • Saleh S. Alarfaji,
  • Abdullah G. Al-Sehemi,
  • Aijaz Rasool Chaudhry

摘要

Polyaromatic Hydrocarbons (PAHs) are a versatile class of organic compounds mainly studied for their unique electronic and tunable optical characteristics and applications. This study presents a comparative quantum computational exploration of novel boron and nitrogen-doped PAH derivatives. Specifically, we have designed ten unique structures, designated as BPAH-1 to BPAH-5 and NPAH-1 to NPAH-5, incorporating boron and nitrogen substitutions. Using DFT and TD-DFT methods, BPAH-3 and NPAH-3 consistently exhibit enhanced linear isotropic (αiso) and anisotropic (αaniso) polarizabilities and demonstrate enhanced < γ > values. In particular, the αiso values for BPAH-3 and NPAH-3 are 66.08 × 10⁻²⁴ esu and 64.25 × 10⁻²⁴ esu, respectively. Impressively, these systems achieved < γ > amplitudes as high as 206 × 10⁻³⁶ esu (BPAH-3) and 144.4 × 10⁻³⁶ esu (NPAH-3), surpassing the benchmark NLO molecule, para-nitroaniline (p-NA), approximately 28.61 and 20.06 times, respectively, at the same theoretical level. Solvent effects using the PCM model reveal further enhancements; the < γ > value of BPAH-3 increases by approximately 2.94 times in chloroform and 4.30 times in methanol, highlighting its robust performance under different solvent conditions. TD-DFT calculations further confirmed the highest NLO response of BPAH-3, showing the lowest value of transition energy 2.694 eV. BPAH-3 and NPAH-3 systems also show excellent light-harvesting efficiencies of 0.641 eV and 0.657 eV, respectively. Our findings identify the significant potential of these novel derivatives, with the BPAH-3 compound standing out, for advanced optoelectronic applications, including OLED displays, NLO devices for photonics, high-speed optical communication, and next-generation solar cells.