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

doi:10.1143/JJAP.50.04DK02

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 journal › Article › peer-review

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 language	English
Article number	04DK02
Journal	Japanese journal of applied physics
Volume	50
Issue number	4 PART 2
DOIs	https://doi.org/10.1143/JJAP.50.04DK02
Publication status	Published - 2011 Apr

ASJC Scopus subject areas

Engineering(all)
Physics and Astronomy(all)

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Yamashita, I., Onuma, H., Nagumo, R., Miura, R., Suzuki, A., Tsuboi, H., Hatakeyama, N., Endou, A., Takaba, H., Kubo, M., & Miyamoto, A. (2011). Computational study on carrier injection in Ca/poly(9,90-dioctylfluorene) interface by using quantum chemistry and Monte Carlo methods. Japanese journal of applied physics, 50(4 PART 2), [04DK02]. https://doi.org/10.1143/JJAP.50.04DK02

Yamashita, I, Onuma, H, Nagumo, R, Miura, R , Suzuki, A, Tsuboi, H, Hatakeyama, N, Endou, A, Takaba, H, Kubo, M & Miyamoto, A 2011, 'Computational study on carrier injection in Ca/poly(9,90-dioctylfluorene) interface by using quantum chemistry and Monte Carlo methods', Japanese journal of applied physics, vol. 50, no. 4 PART 2, 04DK02. https://doi.org/10.1143/JJAP.50.04DK02

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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.",

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

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AU - Yamashita, Itaru

AU - Onuma, Hiroaki

AU - Nagumo, Ryo

AU - Miura, Ryuji

AU - Suzuki, Ai

AU - Tsuboi, Hideyuki

AU - Hatakeyama, Nozomu

AU - Endou, Akira

AU - Takaba, Hiromitsu

AU - Kubo, Momoji

AU - Miyamoto, Akira

PY - 2011/4

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AB - 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.

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

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