Theoretical study of high harmonic generation in monolayer NbSe$_2$

Abstract

High harmonic generation (HHG) is a powerful probe of electron dynamics on attosecond to femtosecond timescales and has been successfully used to detect electronic and structural changes in solid-state quantum materials, including transition metal dichalcogenides (TMDs). Among TMDs, bulk NbSe2 exhibits charge density wave (CDW) order below 33 K and becomes superconducting below 7.3 K. Monolayer NbSe2 is therefore interesting as a material whose different structural and electronic properties could be probed via HHG. Here, we predict the HHG response of the pristine 2H and CDW phases of monolayer NbSe2 using real-time time-dependent density functional theory under the application of a simulated laser pulse excitation. We find that due to the lack of inversion symmetry in both monolayer phases, it is possible to excite even harmonics and that the even harmonics appear as the transverse components of the current response under excitations polarized along the zigzag direction of the monolayer, while odd harmonics arise from the longitudinal current response in all excitation directions. This suggests that the even and odd harmonic response can be controlled via the polarization of the probing field, opening an avenue for potentially useful applications in opto-electronic devices.