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Comparison of the Impact of Zinc Vacancies on Charge Separation and Charge Transfer at ZnO/Sexithienyl and ZnO/Fullerene Interfaces
Author(s) -
Li Hong,
Bredas JeanLuc
Publication year - 2016
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.201503262
Subject(s) - materials science , zinc , charge (physics) , acceptor , fullerene , chemical physics , density functional theory , electric field , condensed matter physics , computational chemistry , metallurgy , chemistry , physics , organic chemistry , quantum mechanics
The impact of surface zinc vacancies on charge transfer and charge separation at donor/ZnO and acceptor/ZnO interfaces is identified via density functional theory calculations. The results show their effect to be related to the stronger internal electric field present near these vacancies. Thus, such surface defects can have a significant negative impact on the performance of hybrid solar cells using ZnO as electron acceptors.