Giant Bulk Photovoltaic Effect in Vinylene-Linked Hybrid Heterocyclic Polymer

Liu, Shi; Zheng, Fan; Rappe, Andrew M.

doi:10.1021/acs.jpcc.7b00374

Title: Giant Bulk Photovoltaic Effect in Vinylene-Linked Hybrid Heterocyclic Polymer

Journal Article · Thu Mar 02 00:00:00 EST 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b00374· OSTI ID:1480463

^[1]; Zheng, Fan ^[2]; Rappe, Andrew M. ^[2]

Carnegie Inst. of Science, Washington, DC (United States). Geophysical Lab., Extreme Materials Initiative
Univ. of Pennsylvania, Philadelphia, PA (United States). Dept. of Chemistry

The bulk photovoltaic effect refers to the generation of a steady photocurrent from a homogeneous noncentrosymmetric material. It offers an alternative to the traditional p–n junction-based photovoltaic mechanism to directly convert sunlight to electricity. In this work, we investigate the bulk photovoltaic effect in low-dimensional polar organic materials with first-principles density functional theory calculations and shift current theory. With a strategy designed to break the inversion symmetry along the polymer chain, we demonstrate that conjugated vinylene-linked hybrid heterocyclic polymers can produce a strong bulk photovoltaic response to light, outperforming benchmark inorganic materials. The high current density results from the delocalized wave functions, composed mainly of carbon p orbitals. The great structural and electronic flexibility of polymers offers a robust paradigm to enhance the shift current response through chemical and physical modifications. The development of polymer blends with polymers of different band gaps potentially enables the utilization of the whole visible light spectrum for energy conversion.

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-07ER46431

OSTI ID:: 1480463

Journal Information:: Journal of Physical Chemistry. C, Vol. 121, Issue 12; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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