Phase-transition temperature of the 3×3 CDW in monolayer 1H-TaS2

Determine the phase-transition (melting) temperature of the 3×3 charge-density-wave phase in monolayer 1H-TaS2, to compare with the known bulk value and clarify potential deviations due to reduced dimensionality.

Background

Using a downfolded electron–phonon model interfaced through elphmod, i-PI was used to simulate classical and path-integral replica-exchange molecular dynamics of the CDW transition in monolayer 1H-TaS2. The simulations indicate a significant role for nuclear quantum effects in shifting the apparent transition temperature.

While the bulk 3×3 CDW melting temperature in TaS2 is about 75 K, the monolayer transition temperature has not been measured or established, motivating further computational and experimental determination for the 2D material.

References

Experimentally, the “melting” temperature of the 3 × 3 CDW in bulk TaS2 is measured at around 75 K. While the phase-transition temperature is not known for the monolayer, it is accepted that it should not strongly deviate from the bulk temperature.

— i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations (2405.15224 - Litman et al., 24 May 2024) in Section V.C, Melting of Charge Density Waves in 2D Materials