Density functional theory study on the semiconducting properties of metal phthalocyanine compounds: Effect of axially coordinated ligand

Journal of Physical Chemistry A

Volumn 113, Issue 11, 2009, Pages 2500-2506

  Cai, Xue ^a,b,c   Zhang, Yuexing ^a,b   Qi, Dongdong ^a,b   Jiang, Jianzhuang ^a,b  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING   (China)

^b SHANDONG UNIVERSITY   (China)

^c MUDANJIANG NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

COMPARATIVE STUDIES; COORDINATED LIGANDS; DENSITY FUNCTIONAL; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRON-INJECTION BARRIERS; ELECTRONIC COUPLINGS; ENERGY DIFFERENCES; HIGHEST OCCUPIED MOLECULAR ORBITALS; HOLE-INJECTION BARRIERS; IONIZATION ENERGIES; LOWEST UN-OCCUPIED MOLECULAR ORBITALS; LUMO ENERGIES; METAL PHTHALOCYANINES; ORGANIC FIELD-EFFECT TRANSISTORS; P TYPES; REORGANIZATION ENERGIES; SEMI CONDUCTIVITIES; SEMI-CONDUCTING PROPERTIES; SINGLE-CRYSTAL STRUCTURES; TRANSFER MOBILITIES;

CHARGE TRANSFER; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; DYES; ELECTRON INJECTION; ELECTRONEGATIVITY; FIELD EFFECT TRANSISTORS; ION EXCHANGE; IONIZATION; LIGANDS; METALS; MOLECULAR MODELING; MOLECULAR ORBITALS; SEMICONDUCTING ORGANIC COMPOUNDS; SINGLE CRYSTALS; TIN; VANADIUM COMPOUNDS;

CHLORINE COMPOUNDS;

EID: 64349088107     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp806279u     Document Type: Article

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