Space-Charge Transfer in Hybrid Inorganic-Organic Systems

被引：65

作者：

Xu, Yong ^{[1
]}

Hofmann, Oliver T. ^{[1
]}

Schlesinger, Raphael ^{[2
]}

Winkler, Stefanie ^{[3
]}

Frisch, Johannes ^{[2
]}

Niederhausen, Jens ^{[2
]}

Vollmer, Antje ^{[3
]}

Blumstengel, Sylke ^{[2
]}

Henneberger, Fritz ^{[2
]}

Koch, Norbert ^{[2
,3
]}

Rinke, Patrick ^{[1
]}

Scheffler, Matthias ^{[1
]}

机构：

[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

[2] Humboldt Univ, Inst Phys, D-12489 Berlin, Germany

[3] Mat & Energie GmbH BESSY II, Helmholtz Zentrum Berlin, D-12489 Berlin, Germany

来源：

PHYSICAL REVIEW LETTERS | 2013年 / 111卷 / 22期

关键词：

DEFECTS; IMPURITIES; ENERGIES; HYDROGEN;

D O I：

10.1103/PhysRevLett.111.226802

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We discuss density functional theory calculations of hybrid inorganic- organic systems that explicitly include the global effects of doping (i. e., position of the Fermi level) and the formation of a space- charge layer. For the example of tetrafluoro- tetracyanoquinodimethane on the ZnOd000 (1) over bar surface we show that the adsorption energy and electron transfer depend strongly on the ZnO doping. The associated work function changes are large, for which the formation of space- charge layers is the main driving force. The prominent doping effects are expected to be quite general for charge- transfer interfaces in hybrid inorganic- organic systems and important for device design.

引用

页数：5

共 42 条

[1] Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations [J].

Alkauskas, Audrius ;

Broqvist, Peter ;

Devynck, Fabien ;

Pasquarello, Alfredo .

PHYSICAL REVIEW LETTERS, 2008, 101 (10)

[2] Dipole correction for surface supercell calculations [J].

Bengtsson, L .

PHYSICAL REVIEW B, 1999, 59 (19) :12301-12304

[3] Ab initio molecular simulations with numeric atom-centered orbitals [J].

Blum, Volker ;

Gehrke, Ralf ;

Hanke, Felix ;

Havu, Paula ;

Havu, Ville ;

Ren, Xinguo ;

Reuter, Karsten ;

Scheffler, Matthias .

COMPUTER PHYSICS COMMUNICATIONS, 2009, 180 (11) :2175-2196

[4] Isotope effects on the optical spectra of semiconductors [J].

Cardona, M ;

Thewalt, MLW .

REVIEWS OF MODERN PHYSICS, 2005, 77 (04) :1173-1224

[5] Surface transfer doping of semiconductors [J].

Chen, Wei ;

Qi, Dongchen ;

Gao, Xingyu ;

Wee, Andrew Thye Shen .

PROGRESS IN SURFACE SCIENCE, 2009, 84 (9-10) :279-321

[6] PTCDA on Au(111), Ag(111) and Cu(111):: Correlation of interface charge transfer to bonding distance [J].

Duhm, S. ;

Gerlach, A. ;

Salzmann, I. ;

Broeker, B. ;

Johnson, R. L. ;

Schreiber, F. ;

Koch, N. .

ORGANIC ELECTRONICS, 2008, 9 (01) :111-118

[7]

Greiner MT, 2012, NAT MATER, V11, P76, DOI [10.1038/NMAT3159, 10.1038/nmat3159]

[8]

Heyd J, 2006, J CHEM PHYS, V124, DOI [10.1063/1.2204597, 10.1063/1.1564060]

[9] Hydrogen multicentre bonds [J].

Janotti, Anderson ;

Van de Walle, Chris G. .

NATURE MATERIALS, 2007, 6 (01) :44-47

[10] Optimized hole injection with strong electron acceptors at organic-metal interfaces [J].

Koch, N ;

Duhm, S ;

Rabe, JP ;

Vollmer, A ;

Johnson, RL .

PHYSICAL REVIEW LETTERS, 2005, 95 (23)

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