PEDOTs–PCnBMs polymer–fullerene BHJ solar cells: Quantum mechanical calculations of photovoltaic and photophysical properties

Shalabi, A.S.; Aal, S. Abdel; Assem, M.M.

doi:10.1016/j.nanoen.2012.04.002

Cited by 8 publications

(5 citation statements)

References 55 publications

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“…The large variation in the reported results can be attributed to differences in choice of functional, finite size scaling method used (or absence thereof), and geometrical details. 4,17,34,35,41,42 In these earlier studies, larger gaps were found for shorter oligomers compared to longer oligomers 41 . Also, the generalized gradient correction was found to give small gaps 17 whereas the B3LYP functional was found to give larger gaps 41 in closer agreement with experiment.…”

Section: 253435mentioning

confidence: 76%

Temperature dependence of band gaps and conformational disorder in PEDOT and its selenium and tellurium derivatives: Density functional calculations

Mirsakiyeva

Hugosson

Linares

et al. 2017

The Journal of Chemical Physics

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PostprintThis is the accepted version of a paper published in Journal of Chemical Physics. This paper has been peer-reviewed but does not include the final publisher proof-corrections or journal pagination.Citation for the original published paper (version of record):Mirsakiyeva, A., Hugosson, H W., Linares, M., Delin, A. (2017) Temperature dependence of band gaps and conformational disorder in PEDOT and its selenium and tellurium derivatives: density functional calculations. Journal of Chemical PhysicsAccess to the published version may require subscription. N.B. When citing this work, cite the original published paper. Permanent link to this version:http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-214934Temperature dependence of band gaps and conformational disorder in PEDOT and its selenium and tellurium derivatives: density functional calculations The conducting polymer poly(3,4-ethylenedioxythiophene), or PEDOT, is an attractive material for flexible electronics. We present combined molecular dynamics and quantum chemical calculations, based on density functional theory, of EDOT oligomers and isoelectronic selenium and tellurium derivatives (EDOS and EDOTe) to address the effect of temperature on the geometrical and electronic properties of these systems.With finite size scaling, we also extrapolate our results to the infinite polymers, i.e. PEDOT, PEDOS and PEDOTe. Our computations indicate that the most favourable oligomer conformations at finite temperature are conformations around the flat trans-conformation and a non-flat conformation around 45• from the cis-conformation. Also, the dihedral stiffness increases with the atomic number of the heteroatom. We find excellent agreement with experimentally measured gaps for PEDOT and PEDOS. For PEDOT, the gap does not increase with temperature whereas this is the case for its derivatives. The conformational disorder as well as the choice of basis set both significantly affect the calculated gaps.

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Section: 253435mentioning

confidence: 76%

Temperature dependence of band gaps and conformational disorder in PEDOT and its selenium and tellurium derivatives: Density functional calculations

Mirsakiyeva

Hugosson

Linares

et al. 2017

The Journal of Chemical Physics

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“…Generally, the FMOs are located on identical regions of the copolymer framework. In other words, the HOMO and LUMO are distributed on π‐ and π*‐orbitals, respectively . Figures , , S1 and S2 present visualizations of HOMO and LUMO of (OS) n and (OEDOS) n in both anti‐ and syn‐adding manners.…”

Section: Resultsmentioning

confidence: 99%

“…In this work, the electronic transitions of both syn‐ and anti‐adding manners in the lower energy absorption band are of π–π* type and the absorption peaks correspond to S 0 → S 1 transition, which mainly comes from a singlet–singlet transition from HOMO to LUMO. In principle, the HOMOs are π‐orbitals, and the LUMOs are π*‐orbitals . The maximum wavelength ( λ max ), assignment, major configuration ( α ), vertical excitation energy (TE), oscillator strength ( f ), LHE and life time ( τ ) were calculated using TD‐DFT for the singlet–singlet transition of all studied oligomers.…”

Section: Resultsmentioning

confidence: 99%

Exploring the electro‐optical properties of conjugated polymers based on oligo‐selenophene and oligo(3,4‐ethylenedioxyselenophene)

Mahdavifar

Tajdinan

Shakerzadeh

2019

Applied Organom Chemis

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For seeking high‐efficiency narrow‐band‐gap donor materials to enhance short‐circuit current density for organic solar cells, a series of oligo‐selenophene (OS) and oligo(3,4‐ethylenedioxyselenophene) (OEDOS) with various chain lengths were designed and characterized using density functional theory (DFT) and time‐dependent DFT calculations. Based on the results, it can be seen that with increasing chain length of the oligomers in both syn‐ and anti‐adding manners, the bond length alternation is decreased which indicates that the π‐electron delocalization is increased. Also, when the chain length is increased the electronic energy gap and the optical energy gap are decreased. It can be concluded that the syn‐(OS)n=10,14,15, anti‐(OS)n=14 and anti‐(OEDOS)n=7–12 oligomers can act as low‐band‐gap polymers. Therefore they can absorb more sunlight based on maximum wavelength (higher than 620 nm). Furthermore, a red shift in the simulated absorption spectra of (OS)n and (OEDOS)n donors is observed. It is found that (OS)n=14,15 with syn configuration of the extended oligomers is the most suitable donor for the design of high‐performance organic solar cells possessing a narrow electronic band gap, high exciton lifetime and broad and intense absorption spectra that cover the solar spectrum leading to complete light‐harvesting efficiency.

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“…Where k is the Boltzmann constant [55][56]. Other calculated values published of the HOMO-LUMO gap in the PEDOT using different DFT method, range from 0.7 eV to 2.7 eV [7,43,57,[58][59][60][61]. The experimental conductivity of PEDOT is as high as 550 S/cm [62].…”

Section: 4electronics Properties and Energy Analysismentioning

confidence: 99%

DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzanamine

Mveme

Nya

Ejuh

et al. 2021

Preprint

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In the present study, we theoretically determine the optoelectronic, electronic, nonlinear optical (NLO) and thermodynamic properties of new materials from the conjugated polymer poly (3,4-ethylenedioxythiophene) (PEDOT) doped with halogens (Fluorine and Chlorine) combined with the organic semiconductor 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzamine (DATVB). The molecular geometry of the ground state, the optoelectronics and electronics parameters have been calculated by combining the 6-311++G (d, p) basis set with functionals of the density functional theory (DFT). The functionals B3LYP and the CAM-B3LYP have been used for NLO parameters. The energy gaps obtains for all the compounds are less than 3.0 eV. These results clearly show that PEDOT and its derivatives can be considerated as good semiconductors. They can be tested for use in the manufacture of organic solar cells (OSC) and organic light emitting diodes (OLED). The first order hyperpolarisabilities of these PEDOT hybrid compounds are much higher than those of the reference compound for NLO applications, namely para-nitroaniline (p-NA), which opens up a new field of application of PEDOT in NLO devices. The thermodynamic parameters such as the zero point vibrational energy (ZPVE), the enthalpy (H), the heat capacity at constant volume (Cv), the entropy (S) and the free energy (G) have been calculated and reported herein.

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PEDOTs–PCnBMs polymer–fullerene BHJ solar cells: Quantum mechanical calculations of photovoltaic and photophysical properties

Cited by 8 publications

References 55 publications

Temperature dependence of band gaps and conformational disorder in PEDOT and its selenium and tellurium derivatives: Density functional calculations

Temperature dependence of band gaps and conformational disorder in PEDOT and its selenium and tellurium derivatives: Density functional calculations

Exploring the electro‐optical properties of conjugated polymers based on oligo‐selenophene and oligo(3,4‐ethylenedioxyselenophene)

DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzanamine

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