First-Principles Studies of the Electronic and Optical Properties of Halide Perovskites: From Three to Two Dimensions

ORAL

Abstract

Metal-halide perovskites have emerged in the past six years as a disruptive new class of optoelectronic materials. Solar cells based on 3D lead-halide perovskites have recently reached a record power conversion efficiency of 23.3%. In addition, the 2D variants are gaining momentum as a promising new class of versatile materials for applications in light emission and solar energy conversion [1,2,3]. Despite these developments, fundamental optoelectronic properties of this novel family of layered materials are not yet fully understood. Here, we will explore the role of structural effects on the optoelectronic properties of 2D lead-halide perovskites with DFT and ab-initio many-body perturbation theory. We will examine the effects of various mean field starting points and self-consistency in the GW approximation, while explicitly incorporating spin-orbit interactions. Lastly, we will analyze the importance of electron-hole interactions upon optical excitation, within the Bethe-Salpeter equation, and discuss the optical spectra and photophysics of these complex class of compounds.

[1] Tsai et al,Nature 536,312(2016)
[2] Gong et al,Nat.Mater.17,550(2018)
[3] Smith et al,Chem.Mater.29(5)1868(2017)

–

Presenters

  • Marina R Filip

    Molecular Foundry, Lawrence Berkeley National Lab

Authors

  • Marina R Filip

    Molecular Foundry, Lawrence Berkeley National Lab

  • Jonah Haber

    Physics, University of California Berkeley, Department of Physics, University of California, Berkeley, Physics, University of California, Berkeley

  • Jeffrey B Neaton

    Molecular Foundry, Lawrence Berkeley National Lab, University of California, Berkeley, Lawrence Berkeley National Laboratory, Molecular Foundry, Lawrence Berkeley National Laboratory, Department of Physics, University of California, Berkeley, UC Berkeley/Lawrence Berkeley Natl Lab, Lawrence Berkeley National Lab, Berkeley, CA, Physics, University of California, Berkeley, Molecular Foundry, LBNL; UC Berkeley; Kavli ENSI, Lawrence Berkeley National Laboratory, University of California - Berkeley, Kavli Energy NanoSciences Institute at Berkeley