Exciton Binding Energies in Biphenyl Derivatives with Ferrocenyl and Fluorine-Containing Germyl Substituents

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To increase the efficiency of organic photovoltaic devices, it is necessary to search for new promising compounds that provide efficient charge separation during absorption in the optical region of the spectrum. As such compounds, biphenyl derivatives with ferrocenyl and fluorine-containing germyl substituents have been studied in the present work. The DFT and TD-DFT methods (B3LYP, CAM-B3LYP, PBE0, wB97XD) have been used to study the structures and energies of excited states of these derivates and to estimate the exciton binding energies in materials based on them in vacuum and condensed matter. For a number of compounds, the obtained exciton binding energies are close to zero, and in a separate case even less than zero, which demonstrates the prospect of their synthesis and use.

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作者简介

D. Alyoshin

Lobachevsky Nizhny Novgorod State University

编辑信件的主要联系方式.
Email: aleshindan2@gmail.com
俄罗斯联邦, Nizhny Novgorod

N. Ermolaev

Lobachevsky Nizhny Novgorod State University

Email: aleshindan2@gmail.com
俄罗斯联邦, Nizhny Novgorod

S. Panteleev

Lobachevsky Nizhny Novgorod State University

Email: aleshindan2@gmail.com
俄罗斯联邦, Nizhny Novgorod

E. Suleymanov

Lobachevsky Nizhny Novgorod State University

Email: aleshindan2@gmail.com
俄罗斯联邦, Nizhny Novgorod

S. Ignatov

Lobachevsky Nizhny Novgorod State University

Email: aleshindan2@gmail.com
俄罗斯联邦, Nizhny Novgorod

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2. Fig. 1. Structural formulae of the studied compounds.

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3. Fig. 2. Schematic explaining the determination of the exciton EB binding energy: S0 and S1 are the ground and first excited (singlet) states of a neutral molecule, EIP and EEA are the ionisation potential and electron affinity, Efund and Eopt are the fundamental and optical slits.

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4. Fig. 3. Optimised geometry of neutral structures (B3LYP/6-31G(d,p)). Numbers are bond lengths in Å.

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5. Fig. 4. Shapes of molecular orbitals of the studied compounds that provide the strongest charge separation during electronic excitation (B3LYP/6-31G(d,p) calculation).

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6. Fig. 5. VZMO and NSMO energy values of the studied compounds calculated within the DFT framework using different functionals.

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7. Fig. 6. Influence of different calculation methods and molecular environment conditions on the energy values of the lowest excited states of the studied compounds.

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8. Fig. 7. Absorption spectra of compounds 1-4 obtained by different calculation methods for the gas phase: B3LYP (a), wB97XD (b), CAM-B3LYP (c), PBE0 (d).

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9. Fig. 8. DFT calculations of the exciton binding energy of compounds 1-4 using different functionals: EB - gap method calculation; EC - Coulomb interaction calculation; EC (NTO) - Coulomb interaction calculation between natural transition orbitals.

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