BODIPY derivatives as n-type organic semiconductors: Isomer effect on carrier mobility

Zhang, Mingxing; Chai, Shuo; Zhao, G.

doi:10.1016/j.orgel.2011.10.015

Cited by 33 publications

(11 citation statements)

References 72 publications

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“…The λ int term can be calculated with the adiabatic potential energy surface (PES) method [52,53]. In the case of charge dissociation, the λ int is actually taken as an average of the following λ 1 and λ 2 [54],…”

Section: Reorganization Energies In Charge Dissociation and Recombinamentioning

confidence: 99%

Modeling Photovoltaic Performances of BTBPD-PC61BM System via Density Functional Theory Calculations

Zhao

Tang

Guo

et al. 2017

Chinese Journal of Chemical Physics

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Designing and fabricating high-performance photovoltaic devices have remained a major challenge in organic solar cell technologies. In this work, the photovoltaic performances of BTBPD-PC 61 BM system were theoretically investigated by means of density functional theory calculations coupled with the Marcus charge transfer model in order to seek novel photovoltaic systems. Moreover, the hole-transfer properties of BTBPD thin-film were also studied by an amorphous cell with 100 BTBPD molecules. Results revealed that the BTBPD-PC 61 BM system possessed a middle-sized open-circuit voltage of 0.70 V, large short-circuit current density of 16.874 mA/cm 2 , large fill factor of 0.846, and high power conversion efficiency of 10%. With the Marcus model, the charge-dissociation rate constant was predicted to be as fast as 3.079×10 13 s −1 in the BTBPD-PC 61 BM interface, which was as 3−5 orders of magnitude large as the decay (radiative and non-radiative) rate constant (10 8 −10 10 s −1 ), indicating very high charge-dissociation efficiency (∼100%) in the BTBPD-PC 61 BM system. Furthermore, by the molecular dynamics simulation, the hole mobility for BTBPD thin-film was predicted to be as high as 3.970×10 −3 cm 2 V −1 s −1 , which can be attributed to its tight packing in solid state.

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Section: Reorganization Energies In Charge Dissociation and Recombinamentioning

confidence: 99%

Modeling Photovoltaic Performances of BTBPD-PC61BM System via Density Functional Theory Calculations

Zhao

Tang

Guo

et al. 2017

Chinese Journal of Chemical Physics

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“…The optimization reveals that the 4Cl-BPPQ core possesses an excellent planar geometry ( Figure S3), which indicates its good electronic delocalization according to the previous study. [35] Based on the optimized geometries of PC 61 BM and 4Cl-BPPQ, the TDOS and PDOS were calculated and presented in Figures 2 and 3. With the PDOS, the % contribution from each substituent to the frontier molecular orbital can be directly observed.…”

Section: Electronic Properties and Open-circuit Voltagementioning

confidence: 99%

Theoretical Prediction on Photovoltaic Properties of 4Cl‐BPPQ/PC₆₁BM System via Density Functional Theory Calculations

et al. 2016

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Designing and synthesizing high-performable electron donor materials are very important for fabricating organic solar cell devices with high power conversion efficiency (PCE). In this work, quantum chemical and molecular dynamics calculations coupled with the Marcus-Hush charge transfer model were used to investigate the photovoltaic properties of 4Cl-BPPQ/PC 61 BM. Results reveal that 4Cl-BPPQ/PC 61 BM system theoretically possesses a large open-circuit voltage (1.29 V), high fill factor (0.90), and over 9% PCE. Moreover, calculations also reveal that the 4Cl-BPPQ/PC 61 BM system has a middle-sized exciton binding energy (0.492 eV), but relatively small charge-dissociation and charge-recombination reorganization energies (0.345 eV and 0.355 eV). Based on the 4Cl-BPPQ/PC 61 BM complex, the charge-dissociation rate constant, k dis , is estimated to be as large as 6.575×10 12 s 1 , while the charge-recombination one, k rec , is very small (＜1.0 s 1 ) under the same condition due to the very small driving force (ΔG rec ＝-1.900 eV). In addition, by means of an amorphous cell containing one hundred 4Cl-BPPQ molecules, the hole carrier mobility of 4Cl-BPPQ solid is estimated as high as 3.191×10 3 cm 2 •V 1 •s 1 .In brief, our calculation shows that 4Cl-BPPQ/PC 61 BM system is a very promising organic solar cell system, and is worth of making further device research by experiments.

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“…Organic semiconductors can present charge carriers (electrons, holes, electron-hole pairs) which differ from ions by their mobility, diffusion coefficients (which can be anisotropic) and the specific carrier transport mechanism (hopping). Zhang et al have investigated by a theoretical method the anisotropic electron-transfer mobility in organic semiconductors [30], whereas de Haas et al performed experiments concerning the intrinsic charge mobility in solid state phase but also organics by Pulse-Radiolysis Time-Resolved Microwave Conductivity (PR-TRMC) [31]. Zhang, et al consider again the electron-transfer mobility, hydrogen bonds, this time by quantum chemistry calculations [32].…”

Section: Case Of Blocking Electrodes With Adsorption/desorptionmentioning

confidence: 99%

Electrode polarization and interface effects in liquid crystal systems with mobile ions: development of a model of bipolar diffusion

Ganea

2013

Open Physics

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Abstract:The influence of mobile ions on the results of impedance spectroscopy (dielectric spectroscopy) measurements performed on a liquid crystal cell using the new mathematical model recently described was investigated. This mathematical model reformulates the fundamental equation system of continuity for mobile charge carriers and the Poisson equation using new variables. One makes the following assumptions: ions have different mobilities and diffusion coefficients, there is no generation-recombination process, the equilibrium carrier concentrations are uniform and equal each other, the electrodes are either completely blocking or blocked with adsorption-desorption processes. The final result is the analytical expression of the equivalent admittance for the system, allowing to have a clearer picture of the mobile ions and of the processes that occur at the electrode interface influencing the dielectric behavior.

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BODIPY derivatives as n-type organic semiconductors: Isomer effect on carrier mobility

Cited by 33 publications

References 72 publications

Modeling Photovoltaic Performances of BTBPD-PC61BM System via Density Functional Theory Calculations

Modeling Photovoltaic Performances of BTBPD-PC61BM System via Density Functional Theory Calculations

Theoretical Prediction on Photovoltaic Properties of 4Cl‐BPPQ/PC₆₁BM System via Density Functional Theory Calculations

Electrode polarization and interface effects in liquid crystal systems with mobile ions: development of a model of bipolar diffusion

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BODIPY derivatives as n-type organic semiconductors: Isomer effect on carrier mobility

Cited by 33 publications

References 72 publications

Modeling Photovoltaic Performances of BTBPD-PC61BM System via Density Functional Theory Calculations

Modeling Photovoltaic Performances of BTBPD-PC61BM System via Density Functional Theory Calculations

Theoretical Prediction on Photovoltaic Properties of 4Cl‐BPPQ/PC61BM System via Density Functional Theory Calculations

Electrode polarization and interface effects in liquid crystal systems with mobile ions: development of a model of bipolar diffusion

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Theoretical Prediction on Photovoltaic Properties of 4Cl‐BPPQ/PC₆₁BM System via Density Functional Theory Calculations