Electronic structure of copper phthalocyanine from G0W0 calculations

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

doi:10.1103/physrevb.84.195143

Title: Electronic structure of copper phthalocyanine from $G_{0} W_{0}$ calculations

Journal Article · Tue Nov 01 00:00:00 EDT 2011 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/physrevb.84.195143· OSTI ID:1564881

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

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 G0W0 approach for describing the electronic structure of metal-organic systems, given a judiciously chosen DFT-based starting point.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Univ. of Texas, Austin, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0001878

OSTI ID:: 1564881

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 84, Issue 19; ISSN 1098-0121

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

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