Giant bulk photovoltaic effect driven by the wall-to-wall charge shift in WS2 nanotubes

Bumseop Kim, Noejung Park () and Jeongwoo Kim ()
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Bumseop Kim: Ulsan National Institute of Science and Technology
Noejung Park: Ulsan National Institute of Science and Technology
Jeongwoo Kim: Incheon National University

Nature Communications, 2022, vol. 13, issue 1, 1-9

Abstract: Abstract The intrinsic light–matter characteristics of transition-metal dichalcogenides have not only been of great scientific interest but have also provided novel opportunities for the development of advanced optoelectronic devices. Among the family of transition-metal dichalcogenide structures, the one-dimensional nanotube is particularly attractive because it produces a spontaneous photocurrent that is prohibited in its higher-dimensional counterparts. Here, we show that WS2 nanotubes exhibit a giant shift current near the infrared region, amounting to four times the previously reported values in the higher frequency range. The wall-to-wall charge shift constitutes a key advantage of the one-dimensional nanotube geometry, and we consider a Janus-type heteroatomic configuration that can maximize this interwall effect. To assess the nonlinear effect of a strong field and the nonadiabatic effect of atomic motion, we carried out direct real-time integration of the photoinduced current using time-dependent density functional theory. Our findings provide a solid basis for a complete quantum mechanical understanding of the unique light–matter interaction hidden in the geometric characteristics of the reduced dimension.

Date: 2022
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DOI: 10.1038/s41467-022-31018-8

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