The organic-cathode interface in Alq3-based organic light-emitting devices:: new insights from ab-initio molecular dynamics

被引：13

作者：

Curioni, A ^{[1
]}

Andreoni, W ^{[1
]}

机构：

[1] IBM Res Corp, Zurich Res Lab, CH-8803 Ruschlikon, Switzerland

来源：

SYNTHETIC METALS | 2000年 / 111卷

关键词：

Alq(3)-metal interfaces; organic light-emitting devices; Car-Parrinello molecular dynamics;

D O I：

10.1016/S0379-6779(99)00451-8

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A brief summary is given of a recent study of Alq(3) (tris(8-hydroxyquinolino)aluminum) (Alq(3))-metal interfaces using density-functional-theory-based molecular dynamics. The systems simulated are the organic molecule interacting with lithium, aluminum and calcium surfaces as well as with individual metal atoms. Structural and bonding properties as well as electronic spectra reveal clear differences between the three cases as well as common features. (C) 2000 Published by Elsevier Science S.A. All rights reserved.

引用

页码：299 / 301

页数：3

共 13 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[2] Schottky energy barriers and charge injection in metal/Alq/metal structures [J].

Campbell, IH ;

Smith, DL .

APPLIED PHYSICS LETTERS, 1999, 74 (04) :561-563

[3] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[4] Investigation of the interface formation between calcium and tris-(8-hydroxy quinoline) aluminum [J].

Choong, VE ;

Mason, MG ;

Tang, CW ;

Gao, YG .

APPLIED PHYSICS LETTERS, 1998, 72 (21) :2689-2691

[5] Atom-resolved electronic spectra for Alq3 from theory and experiment [J].

Curioni, A ;

Andreoni, W ;

Treusch, R ;

Himpsel, FJ ;

Haskal, E ;

Seidler, P ;

Heske, C ;

Kakar, S ;

van Buuren, T ;

Terminello, LJ .

APPLIED PHYSICS LETTERS, 1998, 72 (13) :1575-1577

[6] Alq3:: ab initio calculations of its structural and electronic properties in neutral and charged states [J].

Curioni, A ;

Boero, M ;

Andreoni, W .

CHEMICAL PHYSICS LETTERS, 1998, 294 (4-5) :263-271

[7] Metal-Alq(3) complexes: The nature of the chemical bonding [J].

Curioni, A ;

Andreoni, W .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (36) :8216-8220

[8]

Dreizler R.M., 1990, Density Functional Theory

[9] Lithium-aluminum contacts for organic light-emitting devices [J].

Haskal, EI ;

Curioni, A ;

Seidler, PF ;

Andreoni, W .

APPLIED PHYSICS LETTERS, 1997, 71 (09) :1151-1153

[10] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

← 1 2 →