Electronic structure of copper phthalocyanine from G0W 0 calculations

Noa Marom, Xinguo Ren, Jonathan E. Moussa, James R. Chelikowsky, Leeor Kronik

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We present all-electron G0W0 calculations for the electronic structure of the organic semiconductor copper phthalocyanine, based on semilocal and hybrid density-functional theory (DFT) starting points. We show that G0W0 calculations improve the quantitative agreement with high resolution photoemission and inverse photoemission experiments. However, the extent of the improvement provided by G0W0 depends significantly on the choice of the underlying DFT functional, with the hybrid functional serving as a much better starting point than the semilocal one. In particular, strong starting-point dependence is observed in the energy positions of highly localized molecular orbitals. This is attributed to self-interaction errors (SIE), due to which the orbitals obtained from semilocal DFT do not approximate the quasi-particle (QP) orbitals as well as those obtained from hybrid DFT. Our findings establish the viability of the G 0W0 approach for describing the electronic structure of metal-organic systems, given a judiciously chosen DFT-based starting point.

Original languageEnglish
Article number195143
JournalPhysical Review B
Issue number19
StatePublished - 28 Nov 2011

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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