Electronic Structure of Copper Phthalocyanine: a Comparative Density Functional Theory Study

Noa Marom; Oded Hod; Gustavo E. Scuseria; Leeor Kronik

doi:10.1063/1.2898540

Electronic Structure of Copper Phthalocyanine: a Comparative Density Functional Theory Study

Materials Science 2009-11-13 v1

Authors: Noa Marom , Oded Hod , Gustavo E. Scuseria , Leeor Kronik

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Abstract

We present a systematic density functional theory study of the electronic structure of copper phthalocyanine (CuPc), using several different (semi)-local and hybrid functionals, and compare the results to experimental photoemission data. We show that semi-local functionals fail qualitatively for CuPc, primarily because of under-binding of localized orbitals due to self-interaction errors. We discuss an appropriate choice of functional for studies of CuPc/metal interfaces and suggest the Heyd-Scuseria-Ernzerhof screened hybrid functional as a suitable compromise functional.

Keywords

electronic structure density functional theory electronic structure of materials

Cite

@article{arxiv.0801.0733,
  title  = {Electronic Structure of Copper Phthalocyanine: a Comparative Density Functional Theory Study},
  author = {Noa Marom and Oded Hod and Gustavo E. Scuseria and Leeor Kronik},
  journal= {arXiv preprint arXiv:0801.0733},
  year   = {2009}
}

Comments

18 pages, 4 Figure, 1 Table

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