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Electronic structure of copper phthalocyanine: a comparative density functional theory study
Noa Marom1, Oded Hod, Gustavo E Scuseria
1Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel.
The Journal of Chemical Physics
|May 2, 2008
Summary
Density functional theory accurately describes copper phthalocyanine (CuPc) electronic structure. Semilocal functionals fail due to self-interaction errors, but hybrid functionals like HSE06 offer a suitable compromise for CuPc/metal interface studies.
Area of Science:
- Materials Science
- Computational Chemistry
- Condensed Matter Physics
Background:
- Copper phthalocyanine (CuPc) is a crucial organic semiconductor.
- Accurate electronic structure calculations are vital for understanding CuPc properties and interfaces.
Purpose of the Study:
- To systematically investigate the electronic structure of copper phthalocyanine (CuPc).
- To evaluate the performance of various density functional theory (DFT) functionals.
- To identify suitable functionals for modeling CuPc/metal interfaces.
Main Methods:
- Systematic density functional theory (DFT) calculations.
- Utilized various (semi)local and hybrid functionals.
- Comparison of theoretical results with experimental photoemission data.
Main Results:
- Semilocal functionals exhibit qualitative failures for CuPc, primarily due to self-interaction errors.
- These errors lead to underbinding of localized orbitals.
- Hybrid functionals show improved accuracy compared to semilocal ones.
Conclusions:
- The choice of DFT functional significantly impacts the accuracy of CuPc electronic structure calculations.
- Screened hybrid functionals, specifically Heyd-Scuseria-Ernzerhof (HSE06), are recommended for CuPc/metal interface studies.
- HSE06 provides a good balance between accuracy and computational cost.
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