Efficient Computational Screening of Organic Polymer Photovoltaics.
J Phys Chem Lett
; 4(10): 1613-23, 2013 May 16.
Article
em En
| MEDLINE
| ID: mdl-26282968
ABSTRACT
There has been increasing interest in rational, computationally driven design methods for materials, including organic photovoltaics (OPVs). Our approach focuses on a screening "pipeline", using a genetic algorithm for first stage screening and multiple filtering stages for further refinement. An important step forward is to expand our diversity of candidate compounds, including both synthetic and property-based measures of diversity. For example, top monomer pairs from our screening are all donor-donor (D-D) combinations, in contrast with the typical donor-acceptor (D-A) motif used in organic photovoltaics. We also find a strong "sequence effect", in which the average HOMO-LUMO gap of tetramers changes by â¼0.2 eV as a function of monomer sequence (e.g., ABBA versus BAAB); this has rarely been explored in conjugated polymers. Beyond such optoelectronic optimization, we discuss other properties needed for high-efficiency organic solar cells, and applications of screening methods to other areas, including non-fullerene n-type materials, tandem cells, and improving charge and exciton transport.
Texto completo:
1
Bases de dados:
MEDLINE
Tipo de estudo:
Diagnostic_studies
/
Screening_studies
Idioma:
En
Revista:
J Phys Chem Lett
Ano de publicação:
2013
Tipo de documento:
Article
País de afiliação:
Estados Unidos