Interaction of bathocuproine with metals (Ca, Mg, Al, Ag, and Au) studied by density functional theory

被引：13

作者：

Bhatt, Mahesh Datt ^{[1
]}

Suzuki, Shugo ^{[2
]}

Sakurai, Takeaki ^{[1
]}

Akimoto, Katsuhiro ^{[1
]}

机构：

[1] Univ Tsukuba, Inst Appl Phys, Tsukuba, Ibaraki 3058577, Japan

[2] Univ Tsukuba, Inst Mat Sci, Tsukuba, Ibaraki 3058577, Japan

来源：

APPLIED SURFACE SCIENCE | 2010年 / 256卷 / 09期

关键词：

Bathocuproine; Density functional theory; Interface states; Organic solar cell; ENERGY-LEVEL ALIGNMENT; ELECTRONIC-STRUCTURE; ORGANIC/METAL INTERFACES; DIPOLE; PHOTODIODES; CELLS;

D O I：

10.1016/j.apsusc.2009.11.044

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：

Electronic structure of the interface between a bathocuproine (BCP) molecule and metal surface was studied by density functional theory. The bond energy of BCP with metal surface increased with decreasing work function of metals, that is, Au, Ag, Al, Mg, and Ca in this order. The charge transfer also increased with decreasing metal work function. It was analyzed that the Fermi level and the lowest unoccupied molecular orbital of BCP are composed of both BCP and metal orbital component, and electron transport properties across the BCP and metal is discussed based on these analyses. (C) 2009 Elsevier B. V. All rights reserved.

引用

页码：2661 / 2667

页数：7

共 27 条

[1] Exchangelike effects for closed-shell adsorbates:: Interface dipole and work function -: art. no. 096104 [J].

Bagus, PS ;

Staemmler, V ;

Wöll, C .

PHYSICAL REVIEW LETTERS, 2002, 89 (09) :961041-961044

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

BECKE, AD .

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

[3] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[4] Interface dipole at organic/metal interfaces and organic solar cells [J].

Crispin, X .

SOLAR ENERGY MATERIALS AND SOLAR CELLS, 2004, 83 (2-3) :147-168

[5] Characterization of the interface dipole at organic/metal interfaces [J].

Crispin, X ;

Geskin, V ;

Crispin, A ;

Cornil, J ;

Lazzaroni, R ;

Salaneck, WR ;

Brédas, JL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (27) :8131-8141

[6] Polycyclic aromates on close-packed metal surfaces: functionalization, molecular chemisorption and organic epitaxy [J].

Eremtchenko, M ;

Bauer, D ;

Schaefer, JA ;

Tautz, FS .

NEW JOURNAL OF PHYSICS, 2004, 6

[7] Photovoltaic materials, past, present, future [J].

Goetzberger, A ;

Hebling, C .

SOLAR ENERGY MATERIALS AND SOLAR CELLS, 2000, 62 (1-2) :1-19

[8] Laminated fabrication of polymeric photovoltaic diodes [J].

Granström, M ;

Petritsch, K ;

Arias, AC ;

Lux, A ;

Andersson, MR ;

Friend, RH .

NATURE, 1998, 395 (6699) :257-260

[9] EFFICIENT PHOTODIODES FROM INTERPENETRATING POLYMER NETWORKS [J].

HALLS, JJM ;

WALSH, CA ;

GREENHAM, NC ;

MARSEGLIA, EA ;

FRIEND, RH ;

MORATTI, SC ;

HOLMES, AB .

NATURE, 1995, 376 (6540) :498-500

[10] Metal-dependent charge transfer and chemical interaction at interfaces between 3,4,9,10-perylenetetracarboxylic bisimidazole and gold, silver and magnesium [J].

Hill, I. G. ;

Schwartz, J. ;

Kahn, A. .

ORGANIC ELECTRONICS, 2000, 1 (01) :5-13

← 1 2 3 →