Sub-picosecond photo-induced displacive phase transition in two-dimensional MoTe$_2$

Abstract

Photo-induced phase transitions (PIPTs) provide an ultrafast, energy-efficient way for precisely manipulating the topological properties of transition-metal ditellurides, and can be used to stabilize a topological phase in an otherwise semiconducting material. Using first-principles calculations, we demonstrate that the PIPT in monolayer MoTe$_2$ from the semiconducting 2H phase to the topological 1T$'$ phase can be triggered purely by electronic excitations that soften multiple lattice vibrational modes. These softenings, driven by a Peierls-like mechanism within the conduction bands, lead to structural symmetry breaking within sub-picosecond timescales, which is shorter than the timescale of a thermally driven phase transition. The transition is predicted to be triggered by photons with energies over $1.96$\,eV, with an associated excited carrier density of $3.4\times10^{14}$\,cm$^{-2}$, which enables a controllable phase transformation by varying the laser wavelength. Our results provide insight into the underlying physics of the phase transition in 2D transition-metal ditellurides, and show an ultrafast phase transition mechanism for manipulation of the topological properties of 2D systems.