CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials
Yükleniyor...
Tarih
2021
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
American Institute of Physics Inc.
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
In this paper, we present CTRAMER (Charge-Transfer RAtes from Molecular dynamics, Electronic structure, and Rate theory)-an open-source software package for calculating interfacial charge-transfer (CT) rate constants in organic photovoltaic (OPV) materials based on ab initio calculations and molecular dynamics simulations. The software is based on identifying representative donor/acceptor geometries within interfacial structures obtained from molecular dynamics simulation of donor/acceptor blends and calculating the corresponding Fermi's golden rule CT rate constants within the framework of the linearized-semiclassical approximation. While the methods used are well established, the integration of these state-of-the-art tools originating from different disciplines to study photoinduced CT processes with explicit treatment of the environment, in our opinion, makes this package unique and innovative. The software also provides tools for investigating other observables of interest. After outlining the features and implementation details, the usage and performance of the software are demonstrated with results from an example OPV system.
Açıklama
Anahtar Kelimeler
Calculations, Charge transfer, Electronic structure, Molecular dynamics, Open systems, Organic solar cells, Rate constants, Software packages
Kaynak
Journal of Chemical Physics
WoS Q Değeri
Q2
Scopus Q Değeri
Cilt
154
Sayı
21
Künye
Tinnin, J., Aksu, H., Tong, Z., Zhang, P., Geva, E., Dunietz, B. D., . . . Cheung, M. S. (2021). CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials. Journal of Chemical Physics, 154(21) doi:10.1063/5.0050574
