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First‐principles based simulation of electron and hole transfer in PET oligmer
Author(s) -
Sato Masahiro,
Kumada Akiko,
Hidaka Kunihiko
Publication year - 2021
Publication title -
electronics and communications in japan
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.131
H-Index - 13
eISSN - 1942-9541
pISSN - 1942-9533
DOI - 10.1002/ecj.12291
Subject(s) - materials science , chemical physics , polymer , polyethylene terephthalate , polyethylene , electron , dielectric , dipole , electron mobility , electrostatics , electron transport chain , molecular dynamics , chain (unit) , electron transfer , molecular physics , computational chemistry , chemistry , physics , optoelectronics , biochemistry , organic chemistry , quantum mechanics , astronomy , composite material
Recently, we have developed a first‐principles based multiscale modeling approach for studying carrier transport properties in polymeric dielectric, and have successfully modeled hole transfer in polyethylene (PE). In this study, in order to see if we can model carrier transport in more complex polymers, we have utilized the multiscale modeling method to simulate electron and hole transfer in polyethylene terephthalate (PET). The agreement between computed and experimental electron and hole mobilities in PET demonstrated the robustness of the modeling technique. The multiscale modeling approach enabled us to understand the microscopic origin of the carrier transport properties; unlike carrier transport in PE where the energetic disorder is dominated by the conformational disorder of the polymer chain, that in PET was strongly affected by the electrostatic disorder (disorder of the electrostatic potential due to surrounding environment). It is shown that this difference comes from the fact that (1) the charge localized region in PE chain is determined by the conformational disorder whereas that in PET is determined by the chemical structure of the polymer chain, and (2) PET chain has large local dipole compared to PE chain.