Computational chemistry advances on benzodithiophene-based organic photovoltaic materials

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dc.contributor.authorAngel, Felipe A.
dc.contributor.authorCamarada, Maria B.
dc.contributor.authorJessop, Ignacio A.
dc.date.accessioned2024-01-10T14:26:02Z
dc.date.available2024-01-10T14:26:02Z
dc.date.issued2022
dc.description.abstractOver the past years, highly efficient conjugated polymers and small molecules have led to the development of organic photovoltaics (OPVs) as a promising alternative to conventional solar cells. Among the many designs, benzodithiophene (BDT)-based systems have achieved outstanding power conversion efficiency (PCE), breaking the 10% PCE barrier in the single-junction OPV devices. However, the precise molecular design of BDT-based materials to tune optical and electrochemical properties, morphology, and interaction between layers remains a challenge. At this point, computational chemistry provides an excellent option to supplement traditional characterization methods and, as a vital tool for designing new systems, understanding their structure-property relationship, predicting their performance, and speeding up OPV research. Hence, this review focused on advances in theoretical simulations of BDT-based OPVs during the last decade. First, a brief introduction of theoretical methodologies, including molecular dynamics simulations and quantum-chemical methods, is given. Then, selected examples of BDT-based materials that have shown great potential to generate high-efficiency devices were reviewed, considering DFT, deterministic, and stochastic methods. Finally, prospects and challenges are pointed out for the future design of improved OPVs.
dc.fechaingreso.objetodigital2024-05-03
dc.fuente.origenWOS
dc.identifier.doi10.1080/10408436.2022.2052798
dc.identifier.eissn1547-6561
dc.identifier.issn1040-8436
dc.identifier.urihttps://doi.org/10.1080/10408436.2022.2052798
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/80398
dc.identifier.wosidWOS:000773795200001
dc.information.autorucFacultad de Química y de Farmacia; Angel Figueroa, Felipe Alfonso; S/I; 142007
dc.issue.numero3
dc.language.isoen
dc.nota.accesocontenido parcial
dc.pagina.final360
dc.pagina.inicio333
dc.publisherTAYLOR & FRANCIS INC
dc.revistaCritical Reviews in Solid State and Materials Sciences
dc.rightsacceso restringido
dc.subjectBenzodithiophene
dc.subjectcomputational chemistry
dc.subjectorganic photovoltaics
dc.subject.ods07 Affordable and Clean Energy
dc.subject.odspa07 Energía asequible y no contaminante
dc.titleComputational chemistry advances on benzodithiophene-based organic photovoltaic materials
dc.typeartículo
dc.volumen48
sipa.codpersvinculados142007
sipa.indexWOS
sipa.trazabilidadCarga SIPA;09-01-2024
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