First-principles calculation of ballistic current from electron-hole interaction

Dai, Zhenbang; Rappe, Andrew M.

doi:10.1103/physrevb.104.235203

Title: First-principles calculation of ballistic current from electron-hole interaction

Journal Article · 20 December 2021 · Physical Review. B

DOI: https://doi.org/10.1103/physrevb.104.235203 · OSTI ID:1866121

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Univ. of Pennsylvania, Philadelphia, PA (United States); University of Pennsylvania
Univ. of Pennsylvania, Philadelphia, PA (United States)

The bulk photovoltaic effect (BPVE) has attracted increasing interest due to its potential to overcome the efficiency limit of traditional photovoltaics, and much effort has been devoted to understanding its underlying physics. However, previous work has shown that theoretical models of the shift current and the phonon-assisted ballistic current in real materials do not fully account for the experimental BPVE photocurrent, so other mechanisms should be investigated in order to obtain a complete picture of BPVE. As such, in this paper, we demonstrate two approaches that enable the ab initio calculation of the ballistic current originating from the electron-hole interaction in semiconductors. Using BaTiO₃ and monolayer MoS₂ as two examples, we show clearly that for them the asymmetric scattering from an electron-hole interaction is less appreciable than that from an electron-phonon interaction, indicating more scattering processes need to be included to further improve the BPVE theory. Moreover, we provide a first-principles approach for material prediction and design in order to search for materials with a larger ballistic current due to electron-hole interactions.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of Pennsylvania, Philadelphia, PA (United States)

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

Grant/Contract Number:: AC02-05CH11231; FG02-07ER46431

OSTI ID:: 1866121

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 23 Vol. 104; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: First-principles calculation of ballistic current from electron-hole interaction

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