Electron excitations in solid <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msub><mrow><mi mathvariant="normal">C</mi></mrow><mrow><mn>60</mn></mrow></msub></mrow></math></span>: Energy gap, band dispersions, and effects of orientational disorder

Eric L. Shirley; Steven G. Louie

doi:10.1103/PhysRevLett.71.133

Electron excitations in solid $C_{60}$ : Energy gap, band dispersions, and effects of orientational disorder

Eric L. Shirley and Steven G. Louie

Phys. Rev. Lett. 71, 133 – Published 5 July 1993

Abstract

Electron excitation energies and photoemission spectra in undoped, solid $C_{60}$ are calculated using a quasiparticle approach. The effects of orientational disorder and electron correlations are studied. We find a band gap of 2.15 eV, in good agreement with experiment, and ∼1 eV widths for the highest-occupied-molecular-orbital (HOMO) and lowest-unoccupied-molecular-orbital (LUMO) bands. Calculated angle-resolved, inverse photoemission spectra for the LUMO bands show very little angular dependence, explaining recent experimental work on epitaxial thin films. The present results suggest that undoped, solid $C_{60}$ is a standard band insulator.

Received 3 May 1993

DOI:https://doi.org/10.1103/PhysRevLett.71.133

Authors & Affiliations

Eric L. Shirley and Steven G. Louie

Department of Physics, University of California, Berkeley, California 94720
Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720