Identification of the possible defect states in poly(3‐hexylthiophene) thin films

Feng, Deqiang; Caruso, Anthony N.; Losovyj, Yaroslav; Shulz, Douglas L.; Dowben, Peter A.

doi:10.1002/pen.20820

Cited by 14 publications

(14 citation statements)

References 36 publications

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“…Similar to previous combined photoemission and inverse photoemission studies of P3HT, 48,49 we see that the chemical potential of RR-P3HT adjusts to place the Fermi level within the gap, between the HOMO and LUMO, similar to the band offset description for undoped RR-P3HT. 50 The semi-empirical (PM3) calculated density of states, aer a rigid energy shi of 5.3 eV to the calculated orbital energies, illustrates good supercial agreement of the combined photoemission and inverse photoemission spectra with expectations, as shown in Fig.…”

Section: The Electronic Structure Of P3htsupporting

confidence: 86%

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Changing molecular band offsets in polymer blends of (P3HT/P(VDF–TrFE)) poly(3-hexylthiophene) and poly(vinylidene fluoride with trifluoroethylene) due to ferroelectric poling

et al. 2014

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Changing molecular band offsets in polymer blends of (P3HT/P(VDF-TrFE)) poly(3-hexylthiophene) and poly(vinylidene fluoride with trifluoroethylene) due to ferroelectric poling" (2013). Peter Dowben Publications. 249. Photoelectron emission and inverse photoemission spectroscopy studies of polymer blends of poly(vinylidene fluoride (70%)trifluoroethylene (30%)) P(VDF-TrFE 70 : 30) and regio-regular poly(3hexylthiophene) (P3HT) provide evidence of changes in the molecular band offsets as a result of changes in the ferroelectric polarization in P(VDF-TrFE). Investigation of the blends with higher concentrations of the semiconducting P3HT component revealed that the organic semiconductor component of the blend dominates the electronic structure in the vicinity of the chemical potential. Specifically, the states of P3HT at the conduction band minimum and valence band maximum fall within the HOMO-LUMO gap of the dielectric ferroelectric P(VDF-TrFE) but the P3HT does not exhibit a change in the molecular band offset with respect to the Fermi level or band bending with polarization reversal, unlike P(VDF-TrFE).

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Section: The Electronic Structure Of P3htsupporting

confidence: 86%

“…2, consistent with prior work. 48,49 The semiempirical PM3 calculation, shown in Fig. 2b, reproduces the main features of the combined photoemission and inverse photoemission spectra, and, thus, the electronic structure of P3HT, but with several key failings.…”

Section: The Electronic Structure Of P3htmentioning

confidence: 77%

Changing molecular band offsets in polymer blends of (P3HT/P(VDF–TrFE)) poly(3-hexylthiophene) and poly(vinylidene fluoride with trifluoroethylene) due to ferroelectric poling

et al. 2014

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“…The 5.3 eV energy shift, which is, for the most part, representative of work function Φ equal to the difference of vacuum energy E vac and Fermi level E F , is applied to the calculated electronic structure uniformly. No corrections are made for final state effects or matrix element effects in either calculation, so the comparison with experiment is simplistic, but nonetheless still often successful [21][22][23][24][25][26][27]. .…”

Section: Computational Detailsmentioning

confidence: 99%

Electronic structure evidence for all‐trans poly(methylvinylidene cyanide)

Xiao

Poulsen

Reddy

et al. 2008

Polymer Engineering & Sci

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On the basis of a comparison of theoretical quantum calculations, by both semiempirical and ab initio methods, with photoemission and inverse photoemission results, we suggest that polymethylvinylidenecyanide (PMVC) adopts an all‐trans conformation with few, if any, alternating trans‐gauche carbon–carbon bond arrangements. The comparison of theory with the available photoemission and inverse photoemission excludes the presence of a significant fraction of gauche bonds in the polymer chains, indicative of the all‐trans conformation, with dipoles all aligned. POLYM. ENG. SCI., 2008. © 2008 Society of Plastics Engineers

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“…[8][9][10][11] In this respect, experiments have demonstrated the importance of oxygen and moisture as degradation agents also in the case of P3HT-based devices. 6,[12][13][14][15][16][17][18][19][20][21][22] Specifically, exposure of these systems to air leads to the creation of shallow 13,23,24 and deep 6,13,22,[25][26][27] carrier traps. Even though the formation of shallow traps may lead to p-type doping of the organic semiconductor, 23,[28][29][30][31] overall, the creation of trap sites is detrimental for the performance of the material as it limits carrier mobilities.…”

Section: Introductionmentioning

confidence: 99%

Impurity-related effects in poly(3-hexylthiophene) crystals

Volonakis

Tsetseris

Logothetidis

2014

Phys. Chem. Chem. Phys.

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The performance of organic electronic devices often shows a strong dependence on the presence of impurities, for example oxygen and water molecules. Here we use first-principles calculations to examine oxygen- and water-related effects in poly(3-hexylthiophene) (P3HT), one of the most widely used donors in organic photovoltaics. We find that oxygen species may be stabilized in P3HT crystals in several different impurity configurations, including physisorbed and chemisorbed geometries. We also find that a number of these structures gives rise to levels inside the P3HT band gap and can thus act as carrier traps. In contrast, water molecules remain physisorbed between the polymer chains and induce only minimal changes in the electronic properties of the host system. The results are in agreement with pertinent experiments and elucidate the atomic-scale details of oxygen-related degradation of P3HT-based devices.

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Identification of the possible defect states in poly(3‐hexylthiophene) thin films

Cited by 14 publications

References 36 publications

Changing molecular band offsets in polymer blends of (P3HT/P(VDF–TrFE)) poly(3-hexylthiophene) and poly(vinylidene fluoride with trifluoroethylene) due to ferroelectric poling

Changing molecular band offsets in polymer blends of (P3HT/P(VDF–TrFE)) poly(3-hexylthiophene) and poly(vinylidene fluoride with trifluoroethylene) due to ferroelectric poling

Electronic structure evidence for all‐trans poly(methylvinylidene cyanide)

Impurity-related effects in poly(3-hexylthiophene) crystals

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