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Context <p>In this research paper, we have discussed the theoretical study of the optoelectronic, photovoltaic, charge transport and global chemical reactivity parameters of pentaceno[1,2‐b:3,4‐b′:8,9‐b″:10,11-b″′] tetrathiophene isomer and its derivatives in gaseous and solvent phases. The results of this theoretical study suggest that the optoelectronic, photovoltaic, charge transport and global chemical reactivity parameters are affected when the central ring of benzene is replaced with different five- and six-membered heterocyclic rings, as well as changing the position of sulphur atom (sulphur facing inward and sulphur outward) in pentaceno[1,2‐b:3,4‐b′:8,9‐b″:10,11-b″′] tetrathiophene isomers. The optoelectronic aspects reveal that the energy gaps and maximum absorption value of all the examined compounds range from 2.29 to 3.696&#xa0;eV (gaseous)/2.251 to 3.696&#xa0;eV (chloroform solvent phase) and 348 to 641&#xa0;nm (gaseous)/355 to 669&#xa0;nm (chloroform solvent phase). The 3a and 3b molecules are efficiently transferring their electron&#xa0;from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO), resulting in narrow band gaps. Among all designed molecules, 3a and 3b molecules are desirable for organic semiconductors due to their high maximum absorption value and small energy gap. The 3a and 3b molecules are also shown to be less and more stable, due to their highly soft nature, tiny HOMO-LUMO gap and chemical hardness. 3a and 3b molecules exhibit the lowest hole reorganization energies (89 and 91&#xa0;meV, respectively) in the gaseous phase and hence serve as hole-carrying materials for organic light-emitting diode (OLED) applications. 1a has the lowest electron reorganization energy (111&#xa0;meV in gaseous and 115&#xa0;meV in chloroform solvent phase, respectively) and hence is considered an electron-carrying material for organic light-emitting diode (OLED) applications. Except for 5a, 6a and 6b molecules, the majority of the compounds examined in this study have a difference between hole and electron reorganization energy of less than 50&#xa0;meV, indicating ambipolar capabilities. This work demonstrates that substituting different five- and six-membered heterocyclic rings, as well as changing the position of atoms, can be relevant materials for ambipolar, hole and electron transport organic semiconductors that are useful for further investigation and designing high-performance optoelectronic and charge transport materials.</p> Methods <p>All calculations were done using the Gaussian 09W software, while molecular analysis and visualization were accomplished in GaussView 5. Geometry optimizations were performed within the molecular mechanics method, semi-empirical methodology with PM6 functional and DFT method with the B3LYP functional and the 6-311G(d, p) basis level in both gas and solvent phase (chloroform). In the case of solvent phase (chloroform) calculations, Conductor Polarizable Continuum Model (CPCM) solvation modal was used. With the help of DFT-optimized structure, all the results of optoelectronic, photovoltaic, charge transport and global chemical reactivity parameters were examined by utilizing the time-dependent density functional theory (TD-DFT) with the B3LYP functional and the 6-311G(d, p) basis set in both gas and solvent phase (chloroform). Gauss Sum was used to create the TDOS peak plot.</p> Graphical abstract <p></p>

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A theoretical study of the optoelectronic, photovoltaic, charge transport and global reactivity parameters of pentaceno [1,2‐b:3,4‐b′:8,9‐b″:10,11-b″′] tetrathiophene isomer and its derivatives

  • 期刊论文

  • 发表日期：

    2026年5月18日

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  • Manisha Rana,
  • Vijay Dangi,
  • Brahamdutt Arya

摘要

Context

In this research paper, we have discussed the theoretical study of the optoelectronic, photovoltaic, charge transport and global chemical reactivity parameters of pentaceno[1,2‐b:3,4‐b′:8,9‐b″:10,11-b″′] tetrathiophene isomer and its derivatives in gaseous and solvent phases. The results of this theoretical study suggest that the optoelectronic, photovoltaic, charge transport and global chemical reactivity parameters are affected when the central ring of benzene is replaced with different five- and six-membered heterocyclic rings, as well as changing the position of sulphur atom (sulphur facing inward and sulphur outward) in pentaceno[1,2‐b:3,4‐b′:8,9‐b″:10,11-b″′] tetrathiophene isomers. The optoelectronic aspects reveal that the energy gaps and maximum absorption value of all the examined compounds range from 2.29 to 3.696 eV (gaseous)/2.251 to 3.696 eV (chloroform solvent phase) and 348 to 641 nm (gaseous)/355 to 669 nm (chloroform solvent phase). The 3a and 3b molecules are efficiently transferring their electron from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO), resulting in narrow band gaps. Among all designed molecules, 3a and 3b molecules are desirable for organic semiconductors due to their high maximum absorption value and small energy gap. The 3a and 3b molecules are also shown to be less and more stable, due to their highly soft nature, tiny HOMO-LUMO gap and chemical hardness. 3a and 3b molecules exhibit the lowest hole reorganization energies (89 and 91 meV, respectively) in the gaseous phase and hence serve as hole-carrying materials for organic light-emitting diode (OLED) applications. 1a has the lowest electron reorganization energy (111 meV in gaseous and 115 meV in chloroform solvent phase, respectively) and hence is considered an electron-carrying material for organic light-emitting diode (OLED) applications. Except for 5a, 6a and 6b molecules, the majority of the compounds examined in this study have a difference between hole and electron reorganization energy of less than 50 meV, indicating ambipolar capabilities. This work demonstrates that substituting different five- and six-membered heterocyclic rings, as well as changing the position of atoms, can be relevant materials for ambipolar, hole and electron transport organic semiconductors that are useful for further investigation and designing high-performance optoelectronic and charge transport materials.

Methods

All calculations were done using the Gaussian 09W software, while molecular analysis and visualization were accomplished in GaussView 5. Geometry optimizations were performed within the molecular mechanics method, semi-empirical methodology with PM6 functional and DFT method with the B3LYP functional and the 6-311G(d, p) basis level in both gas and solvent phase (chloroform). In the case of solvent phase (chloroform) calculations, Conductor Polarizable Continuum Model (CPCM) solvation modal was used. With the help of DFT-optimized structure, all the results of optoelectronic, photovoltaic, charge transport and global chemical reactivity parameters were examined by utilizing the time-dependent density functional theory (TD-DFT) with the B3LYP functional and the 6-311G(d, p) basis set in both gas and solvent phase (chloroform). Gauss Sum was used to create the TDOS peak plot.

Graphical abstract