Direct Visualization of Trimerized States in 1T'-TaTe$_{2}$

TL;DR

This study employs cryogenic STEM and theoretical modeling to directly visualize and analyze the atomic-scale trimerized states and phase transitions in 1T'-TaTe$_{2}$, revealing detailed structural distortions.

Contribution

It provides the first direct atomic-scale visualization of trimerized states and subtle distortions in 1T'-TaTe$_{2}$ using cryogenic STEM combined with DFT calculations.

Findings

Visualization of in-plane metal trimer distortions at high temperature

Observation of additional Ta site trimerization at low temperature

Methodology enables detailed analysis of phase transitions in layered materials

Abstract

Transition-metal dichalcogenides containing tellurium anions show remarkable charge-lattice modulated structures and prominent interlayer character. Using cryogenic scanning transmission electron microscopy (STEM), we map the atomic-scale structures of the high temperature (HT) and low temperature (LT) modulated phases in 1T'-TaTe$_{2}$. At HT, we directly show in-plane metal distortions which form trimerized clusters and staggered, three-layer stacking. In the LT phase at 93 K, we visualize an additional trimerization of Ta sites and subtle distortions of Te sites by extracting structural information from contrast modulations in plan-view STEM data. Coupled with density functional theory calculations and image simulations, this approach opens the door for atomic-scale visualizations of low temperature phase transitions and complex displacements in a variety of layered systems.