Optical and Conductive Properties of Large-Area Liquid Crystalline Monodomains of Terthiophene Derivatives

Grzegorczyk, Wojciech J.; Savenije, Tom J.; Valeton, Josué J. P.; Fratiloiu, Silvia; Grozema, Ferdinand C.; Leeuw, Dago M. de; Siebbeles, Laurens D. A.

doi:10.1021/jp076180h

Cited by 13 publications

(5 citation statements)

References 56 publications

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“…The Fock matrix is evaluated as F 0 = S C ε C − 1 where S is the overlap matrix for the dimer taken from the crystal structure, and the Kohn−Sham orbital C and eigenvalue ε are obtained by diagonalizing the zeroth-order Fock matrix without any self-consistent field iteration. The direct method in calculating transfer integral has been proved to be simple, efficient, and reliable, ,, in comparison with the site energy and overlap corrected splitting scheme of Valeev and co-workers. – …”

Section: Methodology and Computational Detailsmentioning

confidence: 99%

Semiconductor Performance of Phthalocyaninato Lead Complex and Its Nonperipheral Substituted Derivatives for Organic Field Effect Transistors: Density Functional Theory Calculations

2010

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Density functional theory (DFT) calculations were carried out to investigate the semiconductor performance for the organic field effect transistor (OFET) of PbPc, PbPc(α-OC2H5)4, and PbPc(α-OC5H11)4 {Pc2− = dianion of phthalocyanine; [Pc(α-OC2H5)4]2− = dianion of 1,8,15,22-tetraethoxyphthalocyanine; [Pc(α-OC5H11)4]2− = dianion of 1,8,15,22-tetrakis(3-pentyloxy)phthalocyanine} in terms of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy, ionization energy (IE), electron affinity (EA), and their reorganization energy (λ) during the charge-transport process. On the basis of Marcus electron transfer theory, transfer integral (t) and field effect transistor (FET) properties for the three compounds with known crystal structure have been calculated. In line with the experimental result that PbPc can also work as an n-type semiconductor in addition to a p-type one, theoretical calculations reveal that PbPc has relatively large electron affinity to ensure effective electron injection from Au electrode. Introducing four ethoxy groups on the nonperipheral positions of PbPc decreases both the hole and electron injection barrier relative to Au electrode, and the hole and electron reorganization energy becomes very balanced, making PbPc(α-OC2H5)4 a better ambipolar semiconductor material than PbPc. However, nonperipheral pentyloxy substitution lifts the energy level of both HOMO and LUMO and thus decreases both the IP and EA value of PbPc, resulting in improved hole injection ability but worsened electron injection process. The transfer mobility for electron is revealed to be as large as 0.39 cm2 V−1 s−1 for PbPc and 0.16 cm2 V−1 s−1 for PbPc(α-OC5H11)4. The present work will be helpful to understand the electronic nature for PbPc to work as ambipolar semiconductor and to rationally design novel semiconductor materials for OFET usage.

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Section: Methodology and Computational Detailsmentioning

confidence: 99%

Semiconductor Performance of Phthalocyaninato Lead Complex and Its Nonperipheral Substituted Derivatives for Organic Field Effect Transistors: Density Functional Theory Calculations

2010

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“…22 The study of conjugate polymers was boosted with the introduction of laser pulses as an ionizing source. 23,24 TRMC is now being used routinely as a method to determine transient conductivities of a wide variety of materials, such as silicon-based composites for solar cells, [25][26][27][28] compound semiconductors, 29,30 columnar stacked molecular aggregates, [31][32][33][34][35][36][37][38][39] bulk solids or thin films of conjugated polymers, [40][41][42][43][44][45][46][47] and molecular wires in dilute solution.…”

Section: Historical Introductionmentioning

confidence: 99%

Conductive response of a photo-excited sample in a radio-frequent driven resonance cavity

Schins

Talgorn

2011

Review of Scientific Instruments

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An expression is derived for the perturbative response of a lumped resonance circuit to a sudden change in the circuit parameters. This expression is shown to describe also the photo-induced conductivity of a semiconductor mounted in a single-mode microwave cavity. The power dissipated in the cavity is measured in the two dimensions corresponding to time (after photo-excitation of the sample) and frequency (of the microwave driving source). Analysis of the experimental data for different semiconductor materials demonstrates the general applicability of the presented analytical expression here, by retrieving the time dependence of the sample's photo-induced conductivity.

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“…The direct method in calculating transfer integral is simple, efficient, and reliable [45][46][47][48] in comparison with the site energy and overlap corrected splitting scheme of Valeev and his coworkers [49][50][51] . Given the hopping rate between two neighboring molecules, the diffusion coefficient can be evaluated as:…”

Section: Methodology and Computational Detailsmentioning

confidence: 99%

Density functional theory study on organic semiconductor for field effect transistors: Symmetrical and unsymmetrical porphyrazine derivatives with annulated 1,2,5-thiadiazole and 1,4-diamyloxybenzene moieties

Xue

Zhang

et al. 2009

Sci. China Ser. B-Chem.

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Density functional theory (DFT) calculations were carried out to investigate the organic field effect transistor (OFET) performance of the symmetrical metal-free tetrakis (1,2,5-thiadiazole) porphyrazine (S 4 )PzH 2 and tetrakis (1,4-diamyloxybenzene) (A 4 )PzH 2 as well as the low-symmetry metal-free porphyrazine with annulated 1,2,5-thiadiazole and 1,4-diamyloxybenzene groups in the ratio 2 : 2 (cis) and 1 : 3, that is, (cis-S 2 A 2 )PzH2 and (SA 3 )PzH 2 , (S = 1,2,5-thiadiazole ring, A = annulated 1,4-diamyloxy-benzene ring, Pz = porphyrazine) in terms of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy, ionization energy (IE), electron affinity (EA), and their reorganization energy (λ) during the charge-transport process. On the basis of Marcus electron transfer theory, electronic couplings (V) and field effect transistor (FET) properties for the four compounds with known crystal structure have been calculated. The electron transfer mobility (μ − ) is revealed to be 0.056 cm 2 ·V −1 ·s −1 for (S 4 )PzH 2 . The hole transfer mobility (μ + ) is 0.075, 0.098, and 8.20 cm 2 ·V −1 ·s −1 for (cis-S 2 A 2 )PzH 2 , (SA 3 )PzH 2 , and (A 4 )PzH 2 , respectively. The present work represents the theoretical effort towards understanding the OFET properties of symmetrical and unsymmetrical porphyrazine derivatives with annulated 1,2,5-thiadiazole and 1,4-diamyloxybenzene.porphyrazine, organic field effect transistor, reorganization energy, density functional theory

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Optical and Conductive Properties of Large-Area Liquid Crystalline Monodomains of Terthiophene Derivatives

Cited by 13 publications

References 56 publications

Semiconductor Performance of Phthalocyaninato Lead Complex and Its Nonperipheral Substituted Derivatives for Organic Field Effect Transistors: Density Functional Theory Calculations

Semiconductor Performance of Phthalocyaninato Lead Complex and Its Nonperipheral Substituted Derivatives for Organic Field Effect Transistors: Density Functional Theory Calculations

Conductive response of a photo-excited sample in a radio-frequent driven resonance cavity

Density functional theory study on organic semiconductor for field effect transistors: Symmetrical and unsymmetrical porphyrazine derivatives with annulated 1,2,5-thiadiazole and 1,4-diamyloxybenzene moieties

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