<i>Ab initio</i> Green's-Function Approach for 3- and 4-Particle Correlated Excitations: Trions and Biexcitons

ORAL

Abstract

The ab initio GW plus Bethe-Salpeter equation (GW-BSE) approach is a quantitatively accurate formalism to describe neutral excitations in systems of various electronic structure and dimensionality. However, higher-order excitations involving more than two quasiparticles are not readily obtained from this formalism. These excitations include trions and biexcitons. The latter can be exploited, for instance, to design solar-cell devices that go beyond the Shockley-Queisser limit. In this work, we describe a new approach based on the interacting Green’s function formalism to compute these excitations from first principles. We describe how we cast the problem of finding trion and biexciton excitations rigorously into a Dyson-like equation. We also present first-principles calculations of trions and biexcitons on single-wall carbon nanotubes.

*Work supported by the Center for Computational Study of Excited-State Phenomena in Energy Materials (C2SEPEM) at LBL, funded by the U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources provided by NERSC.

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Presenters

  • Felipe da Jornada

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics, Univ of California - Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab

Authors

  • Felipe da Jornada

    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics, Univ of California - Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab

  • Andrea Cepellotti

    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • UC Berkeley and Lawrence Berkeley National Lab

  • Steven Louie

    • Physics, University of California, Berkeley
    • University of California, Berkeley
    • Physics, Univ of California - Berkeley
    • Univ of California - Berkeley
    • Physics, UC Berkeley
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley
    • Physics Department, University of California Berkeley and Lawrence Berkeley National Lab
    • Department of physics, University of California - Berkeley
    • Lawrence Berkeley National Lab and University of California - Berkeley
    • Materials Sciences Division, Lawrence Berkeley National Laboratory & Department of Physics, University of California at Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab
    • Physics, University of California - Berkeley