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<p>The main motive of this work is to offer a thorough study of charge transport, optoelectronic and nonlinear optical (NLO) properties of sumanene and its heteroaromatic analogues for organic electronic devices. Density functional theory (DFT) calculations were conducted on sumanene and its heteroaromatic counterparts. The obtained findings were then compared to the known experimental data. The absorption characteristics are simulated using time-dependent-DFT. Reorganization energies (hole and electron), ionization potentials, HOMO–LUMO energy levels, electron affinities, NLO properties of all the molecules are inspected. All of the heteroaromatic analogues of sumanene and its derivatives have low electron and hole reorganization energy, making them suitable for use in the organic electronic devices.</p>

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Charge transport and nonlinear optical characteristics of sumanene and heterosumanenes

  • 期刊论文

  • 发表日期：

    2025年4月25日

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  • Prabhakar Chetti

摘要

The main motive of this work is to offer a thorough study of charge transport, optoelectronic and nonlinear optical (NLO) properties of sumanene and its heteroaromatic analogues for organic electronic devices. Density functional theory (DFT) calculations were conducted on sumanene and its heteroaromatic counterparts. The obtained findings were then compared to the known experimental data. The absorption characteristics are simulated using time-dependent-DFT. Reorganization energies (hole and electron), ionization potentials, HOMO–LUMO energy levels, electron affinities, NLO properties of all the molecules are inspected. All of the heteroaromatic analogues of sumanene and its derivatives have low electron and hole reorganization energy, making them suitable for use in the organic electronic devices.