DFT/TDDFT investigation on the photophysical properties of a series of phosphorescent cyclometalated complexes based on the benchmark complex FIrpic. (3rd May 2018)

• Record Type: Journal Article
• Authors: Han, Deming; Gong, Ping; Lv, Shuhui; Zhao, Lihui; Zhao, Henan
• Is Part Of: Molecular physics. Volume 116:Number 9(2018)
• Page Start: 1218
• Page End: 1226
• Publication Date: 2018-05-03
• Subjects: DFT -- TDDFT -- OLED -- iridium -- phosphorescence; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2017.1416200
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: The photophysical properties of four Ir(III) complexes have been investigated by means of the density functional theory/time-dependent density functional theory (DFT/TDDFT). The effect of the electron-withdrawing and electron-donating substituents on charge injection, transport, absorption and phosphorescent properties has been studied. The theoretical calculation shows that the lowest-lying singlet absorptions for complexes1 –4 are located at 387, 385, 418 and 386 nm, respectively. For1 –4, the phosphorescence at 465, 485, 494 and 478 nm is mainly attributed to the LUMO → HOMO and LUMO → HOMO-1 transition configurations characteristics. In addition, ionisation potential (IP), electron affinities (EAs) and reorganisation energy have been investigated to evaluate the charge transfer and balance properties between hole and electron. The balance of the reorganisation energies for complex3 is better than others. The difference between hole transport and electron transport for complex3 is the smallest among these complexes, which is beneficial to achieve the hole and electron transfer balance in emitting layer. Abstract :