Aligning the Band Structures of Polymorphic Molybdenum Oxides and Organic Emitters in Light-Emitting Diodes

Jongmin Yun, Woosun Jang, Taehun Lee, Yonghyuk Lee, Aloysius Soon

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Heavy transition-metal oxides are widely studied for key applications in electronics and energy technologies. In cutting-edge organic-light-emitting-diode (OLED) devices, there remain scientific challenges to achieve an efficient transfer of charges between electrodes and the organic layer. Recently, polymorphic MoO3 has been actively investigated to exploit its unique high work-function values, especially for its use in the electrode buffer layer to effectively transfer the charges in OLED devices. However, no systematic fundamental studies of its electronic structure are available. Thus, in this study, we use first-principles density-functional theory to investigate both the crystal structure and the electronic structure of the MoO3 polymorphs, and we conclude with a simple perspective to screen the best candidate for OLED applications via a hole transport-barrier descriptor.

Original languageEnglish
Article number024025
JournalPhysical Review Applied
Volume7
Issue number2
DOIs
Publication statusPublished - 2017 Feb 24

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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