Electronic structure of the organic semiconductor Alq3 (aluminum tris-8-hydroxyquinoline) from soft x-ray spectroscopies and density functional theory calculations

被引：25

作者：

DeMasi, A. ^{[1
]}

Piper, L. F. J. ^{[1
]}

Zhang, Y. ^{[1
]}

Reid, I. ^{[1
]}

Wang, S. ^{[1
]}

Smith, K. E. ^{[1
]}

Downes, J. E. ^{[2
]}

Peltekis, N. ^{[3
]}

McGuinness, C. ^{[3
]}

Matsuura, A. ^{[4
]}

机构：

[1] Boston Univ, Dept Phys, Boston, MA 02215 USA

[2] Macquarie Univ, Dept Phys, Div ICS, N Ryde, NSW 2109, Australia

[3] Univ Dublin Trinity Coll, Sch Phys, Dublin 2, Ireland

[4] In Q Tel, Arlington, VA 22203 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 129卷 / 22期

基金：

爱尔兰科学基金会;

关键词：

aluminium compounds; density functional theory; electronic density of states; Fermi level; organic semiconductors; semiconductor thin films; valence bands; X-ray absorption spectra; X-ray emission spectra; X-ray photoelectron spectra;

D O I：

10.1063/1.3030975

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The element-specific electronic structure of the organic semiconductor aluminum tris-8-hydroxyquinoline (Alq(3)) has been studied using a combination of resonant x-ray emission spectroscopy, x-ray photoelectron spectroscopy, x-ray absorption spectroscopy, and density functional theory (DFT) calculations. Resonant and nonresonant x-ray emission spectroscopy were used to measure directly the carbon, nitrogen and oxygen 2p partial densities of states in Alq(3), and good agreement was found with the results of DFT calculations. Furthermore, resonant x-ray emission at the carbon K-edge is shown to be able to measure the partial density of states associated with individual C sites. Finally, comparison of previous x-ray emission studies and the present data reveal the presence of clear photon-induced damage in the former.

引用

页数：7

共 21 条

[1] Screening in resonant X-ray emission of molecules [J].