Search citation statements
Paper Sections
Citation Types
Year Published
Publication Types
Relationship
Authors
Journals
. In this research we have designed electron donors D-π-A type containing two different π fragments to obtain naphthopyrrole (D-NPR-A) and naphthotiophene (D-NTP-A) derivatives, proposed for the use in organic bulk hetero-junction (BHJ) solar cells (OSCs). These derivatives were characterized by DFT and TD-DFT calculations. For all the electron donors the anchorage fragment was 2-methylenemalononitrile, while the chromophore fragment was spanned between diphenylamine, triphenylamine, thiophene. Properties affecting open-circuit photovoltage (V OC ) and short-circuit photocurrent (J SC ) from D-π-A type derivatives, such as geometric structure, frontier-molecular orbital energies, exciton driving force energy, natural bond orbital analysis, absorption spectra and light harvesting efficiency. Energy from HOMO and LUMO orbitals was discussed. Theoretical calculations from TD-DFT within Coulumb attenuation method CAM-B3LYP were able to predict excited state properties. The electron donors D-π-A type exhibit photoelectric conversion efficiency above 10%, being the naphthopyrrole derivatives (D-NPR-A) along with the [6,6]-phenyl-C61-butyric acid methyl ester (PC 61 BM) the complexes with higher photoelectric properties, these complexes are proposed as photoactive materials in the construction of organic bulk hetero-junction solar cells.Keywords: organic solar cell; D-NPR-A derivatives; D-NTP-A derivatives; DFT methods; photoelectric conversion efficiency. INTRODUCCIÓNCon la creciente demanda mundial de energía combinada con el agotamiento de los recursos derivados del petróleo y los riesgos de calentamiento global se ilustra la necesidad urgente de una transición hacia fuentes alternativas de energía renovable.1 Siendo las celdas solares orgánicas (OSCs) libres de metales una potencial alternativa "verde" para la generación de energía eléctrica, ya que estas son comercialmente atractivas por su bajo costo de fabricación, semitransparentes, bajo peso, flexibilidad física, fácil integración, producción continua utilizando herramientas de impresión y su desempeño relativamente bueno en presencia de luz solar difusa, además este tipo de celdas son sostenibles y amigables con el ambiente. [1][2][3][4][5] Recientemente, las celdas solares orgánicas (OSC) han surgido como una nueva tecnología emergente para competir con las celdas solares tradicionales basadas en Silicio.2,6,7 Para llevar esta tecnología a una gran escala y hacerla comercialmente viable es necesario alcanzar una eficiencia de conversión fotoeléctrica (PCE) superior al 10% y garantizar un tiempo de vida útil de 10 años (mayor estabilidad fotoquímica). 8-11La capa fotoactiva de las OSCs se constituye por dos componentes, uno electrodonador (D) y otro electroaceptor (A), ensamblados generalmente en una estructura bi-capa (tipo wafer) o en forma de mezcla, conocida como heterounión de volumen (BHJ).1,12,13 Las OSCs del tipo BHJ han incrementado en un factor de 10 la PCE respecto a los dispositivos convencionales en forma de bi-capa. 2Diferentes estudios muestran...
. In this research we have designed electron donors D-π-A type containing two different π fragments to obtain naphthopyrrole (D-NPR-A) and naphthotiophene (D-NTP-A) derivatives, proposed for the use in organic bulk hetero-junction (BHJ) solar cells (OSCs). These derivatives were characterized by DFT and TD-DFT calculations. For all the electron donors the anchorage fragment was 2-methylenemalononitrile, while the chromophore fragment was spanned between diphenylamine, triphenylamine, thiophene. Properties affecting open-circuit photovoltage (V OC ) and short-circuit photocurrent (J SC ) from D-π-A type derivatives, such as geometric structure, frontier-molecular orbital energies, exciton driving force energy, natural bond orbital analysis, absorption spectra and light harvesting efficiency. Energy from HOMO and LUMO orbitals was discussed. Theoretical calculations from TD-DFT within Coulumb attenuation method CAM-B3LYP were able to predict excited state properties. The electron donors D-π-A type exhibit photoelectric conversion efficiency above 10%, being the naphthopyrrole derivatives (D-NPR-A) along with the [6,6]-phenyl-C61-butyric acid methyl ester (PC 61 BM) the complexes with higher photoelectric properties, these complexes are proposed as photoactive materials in the construction of organic bulk hetero-junction solar cells.Keywords: organic solar cell; D-NPR-A derivatives; D-NTP-A derivatives; DFT methods; photoelectric conversion efficiency. INTRODUCCIÓNCon la creciente demanda mundial de energía combinada con el agotamiento de los recursos derivados del petróleo y los riesgos de calentamiento global se ilustra la necesidad urgente de una transición hacia fuentes alternativas de energía renovable.1 Siendo las celdas solares orgánicas (OSCs) libres de metales una potencial alternativa "verde" para la generación de energía eléctrica, ya que estas son comercialmente atractivas por su bajo costo de fabricación, semitransparentes, bajo peso, flexibilidad física, fácil integración, producción continua utilizando herramientas de impresión y su desempeño relativamente bueno en presencia de luz solar difusa, además este tipo de celdas son sostenibles y amigables con el ambiente. [1][2][3][4][5] Recientemente, las celdas solares orgánicas (OSC) han surgido como una nueva tecnología emergente para competir con las celdas solares tradicionales basadas en Silicio.2,6,7 Para llevar esta tecnología a una gran escala y hacerla comercialmente viable es necesario alcanzar una eficiencia de conversión fotoeléctrica (PCE) superior al 10% y garantizar un tiempo de vida útil de 10 años (mayor estabilidad fotoquímica). 8-11La capa fotoactiva de las OSCs se constituye por dos componentes, uno electrodonador (D) y otro electroaceptor (A), ensamblados generalmente en una estructura bi-capa (tipo wafer) o en forma de mezcla, conocida como heterounión de volumen (BHJ).1,12,13 Las OSCs del tipo BHJ han incrementado en un factor de 10 la PCE respecto a los dispositivos convencionales en forma de bi-capa. 2Diferentes estudios muestran...
We report DFT studies on some perylene-based dyes for their electron transfer properties in solar cell applications. The study involves modeling of different donor-p-acceptor type sensitizers, with perylene as the donor, furan/pyrrole/thiophene as the p-bridge and cyanoacrylic group as the acceptor. The effect of different p-bridges and various substituents on the perylene donor was evaluated in terms of opto-electronic and photovoltaic parameters such as HOMO-LUMO energy gap, k max , light harvesting efficiency(LHE), electron injection efficiency (Ø inject ), excited state dye potential (E dye *), reorganization energy(k), and free energy of dye regeneration (DG Regen dye ). The effect of various substituents on the dye-I 2 interaction and hence recombination process was also evaluated. We found that the furan-based dimethylamine derivative exhibits a better balance of the various optical and photovoltaic properties. Finally, we evaluated the overall opto-electronic and transport parameters of the TiO 2 -dye assembly after anchoring the dyes on the model TiO 2 cluster assembly. K E Y W O R D S donor-p-acceptor dyes, dye sensitization, electron injection efficiency, light harvesting efficiency, solar energy, titanium dioxide nano compositesThe extensive exploitation of energy resources, and the associated environmental crisis such as climate change caused by the increasing consumptions of fossil fuels, is a matter of serious concern which needs immediate attention. Energy resources, especially petroleum, coal, and natural gas, which constitute the major share of the available natural resources, are being extensively consumed by the growing population and their unabated use is adding to the global warming. The situation is alarming and demands the development of alternative clean forms of energy which, along with solving the problem of energy crisis will also address the pollution problems; thereby cutting down the global warming. In recent years, solar energy has been considered as a promising alternative to the conventional resources, since it is easily available and constitutes a clean form of energy. Considerable attention has been devoted to the manufacturing of efficient solar light harvesters which are complementary to the silicon-based solar devices but with enhanced light harvesting efficiency. In this category, dye sensitized solar cells (DSSCs) are considered as pioneer candidates due to their better light harvesting ability, low cost, and maximum efficiency in comparison to the traditional silicon-based solar devices. [1-4] The development of a highly efficient solar cell by Gratzel et al. was achieved by the sensitization of a TiO 2 nanocomposite by ruthenium-based molecular dyes which have reached the power conversion efficiency of around 7-12%. [5-10] The ruthenium(II)bipyridyl systems have been considered as the most efficient systems in terms of photo-conversion efficiency;however, the record is still held by a zinc-based porphyrin dye exhibiting a conversion efficiency of 12.3%. [11] A DSSC can b...
The efficiency of dye sensitized solar cells (DSSCs) can be enhanced with achieving better planarity of metal‐free organic dye molecules and thinning of their aggregation on the semiconductor surface. We report that the subtle noncovalent N…S interaction between the substituted phosphazene group and thiophene spacer unit in dye molecule which induces the desired planarity and avoid aggregation of such molecules on the TiO2 surface using DFT calculations. DFT results show that phosphazene group increases the maximum absorption wavelength (λmax), driving force for electrons injection (ΔGinjection), singlet excited state lifetime (τ), dipole moments (μnormal), and number of electrons transferred from dye to TiO2 surface (Δq), which are known to augment the efficiency of DSSCs. Further, the lower ΔGregeneration value of phosphazene containing dyes (e.g., –.37 eV, dye 2) than the reported dyes (e.g., –.81 eV, dye 1) indicate the faster electron injection rate from the former dye to the semiconductor TiO2. The role of phosphazene group to prevent the aggregation of dye molecules on the TiO2 anatase surface was also examined with GGA‐PBE/DNP level of theory. The calculated results suggest that the dye molecules on 1‐(TiO2)38 and 2‐(TiO2)38 anatase clusters avoids the aggregation due to the steric congestion induced by phosphazene group. This work reports to accomplish dual properties with subtle noncovalent interactions in dye molecules to augment the efficiency in DSSCs.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
customersupport@researchsolutions.com
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.
Copyright © 2025 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.