SKM 2023 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 26: Focus Session: Frontiers of Electronic-Structure Theory IV (joint session O/HL)
HL 26.7: Talk
Wednesday, March 29, 2023, 12:30–12:45, TRE Ma
Excitonic effects on quadratic optical photoresponse tensors of semiconductors — •Peio Garcia-Goricelaya1 and Julen Ibañez-Azpiroz1,2 — 1Centro de Física de Materiales, University of the Basque Country UPV/EHU, Spain — 2IKERBASQUE Basque Foundation for Science, Spain
We present a general ab initio scheme for including many-body excitonic effects in the non-linear optical photoresponse up to second order. Our practical implementation starts from the length-gauge formulation of the single-particle non-interacting optical photoresponse tensors [1] that are efficiently calculated using Wannier interpolation [2]. Subsequently, excitonic corrections are included in the many-body interacting current-density response tensors by means of Dyson-like equations derived within TD-CDFT. These equations allow a natural connection with the formalism of the single-particle picture and the Wannier-interpolation scheme respecting the tensorial character of the response. We employ this scheme to assess the impact of excitonic effects on several quadratic optical processes as the second-harmonic generation and the shift-current bulk photovoltaic effect in technologically appealing semiconductors.
Funding provided by the European Union*s Horizon 2020 research and innovation programme under the European Research Council(ERC) grant agreement No 946629.
[1] J. E. Sipe and A. I. Shkrebtii, Phys. Rev. B 61, 5337 (2000).
[2] G. Pizzi et al., J. Phys. Cond.Matt. 32, 165902 (2020)