Effect of wavefunction delocalization on shift current generation

Tan, Liang Z.; Rappe, Andrew M.

doi:10.1088/1361-648X/aaf74b

Title: Effect of wavefunction delocalization on shift current generation

Journal Article · Tue Jan 08 00:00:00 EST 2019 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/1361-648X/aaf74b· OSTI ID:1542288

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Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry
Univ. of Pennsylvania, Philadelphia, PA (United States). Dept. of Chemistry

We derive upper bounds on the magnitude of shift photocurrent generation of materials in two limiting cases: the flat-band limit of almost-isolated systems such as molecular crystals, and the wide-band limit of one-dimensional or quasi-one-dimensional materials such as ferroelectric polymers or other materials with chain-like motifs. These bounds relate the magnitudes of the shift current bulk photovoltaic effect to materials parameters. In both cases, we find that ratio of electron hopping amplitudes to the band gap plays a vital role in maximizing the amount of nonlinear response. Furthermore, by using the Wannier function formalism, we quantify the effect of long-range hopping amplitudes, showing how delocalization of electronic states gives rise to larger photocurrents. These results inform the design and selection of new materials for large shift current generation.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: AC02-05CH11231; FG02-07ER46431

OSTI ID:: 1542288

Journal Information:: Journal of Physics. Condensed Matter, Vol. 31, Issue 8; ISSN 0953-8984

Country of Publication:: United States

Language:: English

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Recent progress in the theory of bulk photovoltaic effect Dai, Zhenbang; Rappe, Andrew M. Chemical Physics Reviews, Vol. 4, Issue 1 https://doi.org/10.1063/5.0101513	journal	March 2023

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