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Context <p>Efficient hole-transport materials and robust blue emitters remain bottlenecks in organic optoelectronics. We computationally designed and screened π-extended benzazaphosphole derivatives (<b>1–9</b>) to clarify how donor/acceptor substitution and conjugation control charge transport, emission, and nonlinear optical (NLO) response.</p> Methods <p>The series exhibits narrowed frontier orbital gaps (≈2–3 eV) consistent with intra-molecular charge transfer, blue shifted S<sub>1</sub> → S<sub>0</sub> fluorescence with substantial oscillator strengths and a systematic preference for hole transport (<i>λh</i><b> &lt; </b><i>λe</i> across the set). Stand out candidates include: <b>6</b>, with an exceptional static first-order hyperpolarizability <i>β</i><sub>tot</sub> ≈ 7.7 × 10<sup>3</sup> a.u., and <b>7</b>, which shows low hole reorganization energy (<i>λh</i> ≈ 0.13&#xa0;eV) together with balanced photophysics. Computed energy level alignment indicates compatibility with representative fullerene ETMs and common HTMs, supporting integration into OLED/OSC stacks. Collectively, <b>6–8</b> emerge as priority targets for experimental validation as blue emissive HTMs with strong NLO potential.</p>

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Theoretical insights into charge transport and photophysical properties of conjugated azaphosphole scaffolds

  • 期刊论文

  • 发表日期：

    2026年2月11日

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  • Muhammad Khalid Shabir,
  • Muhammad Naveed Anjum,
  • Muhammad Jawwad Saif,
  • Khurshid Ayub,
  • Basit Niaz

摘要

Context

Efficient hole-transport materials and robust blue emitters remain bottlenecks in organic optoelectronics. We computationally designed and screened π-extended benzazaphosphole derivatives (1–9) to clarify how donor/acceptor substitution and conjugation control charge transport, emission, and nonlinear optical (NLO) response.

Methods

The series exhibits narrowed frontier orbital gaps (≈2–3 eV) consistent with intra-molecular charge transfer, blue shifted S1 → S0 fluorescence with substantial oscillator strengths and a systematic preference for hole transport (λh < λe across the set). Stand out candidates include: 6, with an exceptional static first-order hyperpolarizability βtot ≈ 7.7 × 103 a.u., and 7, which shows low hole reorganization energy (λh ≈ 0.13 eV) together with balanced photophysics. Computed energy level alignment indicates compatibility with representative fullerene ETMs and common HTMs, supporting integration into OLED/OSC stacks. Collectively, 6–8 emerge as priority targets for experimental validation as blue emissive HTMs with strong NLO potential.