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<p>A set of donor and acceptor substituted derivatives of the thermally activated delayed fluorescence (TADF) emitter TMCz-BO was explored through density functional theory (DFT) and time-dependent TD-DFT calculations. The influence of chemical substitution on molecular structure, electronic arrangement, charge transfer dynamics, and nonlinear optical (NLO) response was examined in detail. Each optimized geometry was confirmed to be a true minimum without imaginary frequencies, validating the structural stability of all investigated species. Variations in the substitution pattern were found to modulate the HOMO–LUMO separation, ionization and electron affinity levels, and optical absorption behavior. Donor–acceptor modification enhances intramolecular charge transfer and leads to pronounced increases in both polarizability and first hyper-polarizability. Among the studied molecules, the NH₂-functionalized derivative possesses the smallest energy gap, the highest softness, and the largest β value, while fluorinated analogues exhibit wider gaps and more localized orbitals because of their inductive character. Overall, the findings demonstrate that rational substituent control effectively tunes charge transport efficiency and optical nonlinearity in TMCz-BO, offering quantitative insight for designing advanced TADF and photonic materials.</p>

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Effects of substituents on the charge transport properties and nonlinear optical responses of TMCz-BO

  • 期刊论文

  • 发表日期：

    2026年1月3日

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  • Tran Huynh Hoang Loc,
  • Nguyen Nhan,
  • Ngo Phuong Thuy,
  • Hoang Nguyen Bao Ngoc,
  • Dang T. Nguyen,
  • Pham Vu Nhat

摘要

A set of donor and acceptor substituted derivatives of the thermally activated delayed fluorescence (TADF) emitter TMCz-BO was explored through density functional theory (DFT) and time-dependent TD-DFT calculations. The influence of chemical substitution on molecular structure, electronic arrangement, charge transfer dynamics, and nonlinear optical (NLO) response was examined in detail. Each optimized geometry was confirmed to be a true minimum without imaginary frequencies, validating the structural stability of all investigated species. Variations in the substitution pattern were found to modulate the HOMO–LUMO separation, ionization and electron affinity levels, and optical absorption behavior. Donor–acceptor modification enhances intramolecular charge transfer and leads to pronounced increases in both polarizability and first hyper-polarizability. Among the studied molecules, the NH₂-functionalized derivative possesses the smallest energy gap, the highest softness, and the largest β value, while fluorinated analogues exhibit wider gaps and more localized orbitals because of their inductive character. Overall, the findings demonstrate that rational substituent control effectively tunes charge transport efficiency and optical nonlinearity in TMCz-BO, offering quantitative insight for designing advanced TADF and photonic materials.