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arXiv · 2506.16067

Shift current in 2D Janus Transition-Metal Dichalcogenides: the role of excitons

Yuncheng Mao·Ju Zhou·Myrta Grüning·Claudio Attaccalite
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Abstract

We investigate the shift current in two-dimensional (2D) Janus transition-metal dichalcogenides (TMDs). The shift current is evaluated using a real-time approach, where the coupling with an external field is described in terms of a dynamical Berry phase. This methodology incorporates electron-hole interactions and quasiparticle band structure renormalization through an effective Hamiltonian derived from many-body perturbation theory. We find that the shift current is strongly enhanced in correspondence with C excitons. An analysis in terms of the electron-hole pairs reveals that electron and hole are localized on different atoms, and thus, following an optical excitation, the center of the electron charge is displaced, giving rise to a significant photocurrent. Janus TMDs, with their intrinsic out-of-plane asymmetry and tunable electronic properties, are particularly appealing for next-generation optoelectronic and energy-harvesting technologies. These results highlight the role of excitons in the shift-current response of Janus TMDs and demonstrate their potential as promising building blocks for future photovoltaic devices.

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Yuncheng Mao, Ju Zhou, Myrta Grüning, Claudio Attaccalite. 2025-06-19. Shift current in 2D Janus Transition-Metal Dichalcogenides: the role of excitons. https://doi.org/10.1103/qth8-6spb

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