Computational study on carrier injection in Ca/poly(9,90-dioctylfluorene) interface by using quantum chemistry and Monte Carlo methods

Itaru Yamashita, Hiroaki Onuma, Ryo Nagumo, Ryuji Miura, Ai Suzuki, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticle

Abstract

Control of electron injection barriers at the interface of a cathode/light-emitting polymer is a key factor to improve the device properties of polymer light-emitting diodes. In this study, to investigate the relationship between electron injection and the structure of the interface, we carried out the simulation of carrier injection for the interface model of Ca/poly(9,90-dioctylfluorene) (PDOF) by using tight-binding quantum chemistry and Monte Carlo simulations. We found that the height of electron injection barriers strongly depends on the interfacial structure; the distance between Ca atoms and aromatic rings of PDOF. The carrier injection property is discussed on the basis of the interaction between C 2p and Ca 4p orbitals.

Original languageEnglish
Article number04DK02
JournalJapanese journal of applied physics
Volume50
Issue number4 PART 2
DOIs
Publication statusPublished - 2011 Apr 1

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

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