Shift current in 2D Janus Transition-Metal Dichalcogenides: the role of excitons (2506.16067v1)

Abstract: We study the shift current in two two-dimensional (2D) Janus transition metal dichalcogenides: molybdenum diselenide (MoSSe) and tungsten diselenide (WSSe). The shift current is evaluated using a real-time approach, in which the coupling with an external field is described in terms of a dynamical Berry phase. This approach 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 of 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 shifted thus giving rise to a significant photocurrent. These results highlight the role played by excitons in the shift-current response of Janus TMDs and demonstrate that these materials are promising building blocks for future photovoltaic devices.