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Volumn 16, Issue 17, 2014, Pages 8092-8099

First principles study of photo-oxidation degradation mechanisms in P3HT for organic solar cells

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EID: 84898730225     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c4cp00146j     Document Type: Article
Times cited : (71)

References (55)
  • 50
    • 0004124780 scopus 로고    scopus 로고
    • Springer Berlin Heidelberg, Berlin, Heidelberg
    • J. F. Rabek, Photodegradation of Polymers, Springer Berlin Heidelberg, Berlin, Heidelberg, 1996
    • (1996) Photodegradation of Polymers
    • Rabek, J.F.1
  • 54
    • 49449097052 scopus 로고    scopus 로고
    • We further explored the influence of DFT methods on the reaction barriers by using hybrid PBEh functional with 50% of exact exchange and found a reaction barrier of 1.43 eV. The 50% hybrid functional has been reported to have a mean error of -0.017 eV for the BH42 set of gas phase reaction barriers. 56 Systematic comparison of barrier heights with different fractions of HF has not been reported for solid state materials in the literature. We consider this barrier height of 1.43 eV to be an upper bound for the reaction barrier in eqn (1). Once we take into account of the 30% drop of reaction barrier in using a doubled unit cell and the entropy correction (which can further reduce the barrier height by up to 0.1 eV), the ROO reation barrier remains below 1.0 eV
    • A. Cohen P. Mori-Sánchez W. Yang Science 2008 321 792
    • (2008) Science , vol.321 , pp. 792
    • Cohen, A.1    Mori-Sánchez, P.2    Yang, W.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.