Trimer Bonding States on the Surface of Transition-metal Dichalcogenide TaTe2

TL;DR

This study investigates the surface structure and electronic properties of TaTe2, revealing that trimer bonding states of Ta orbitals influence its charge density wave behavior, with implications for understanding phase transitions.

Contribution

It provides a combined experimental and theoretical analysis of TaTe2 surface structure, highlighting the role of trimer bonding states in its electronic properties.

Findings

Surface structure similar to bulk with double zigzag trimer chains

Density of states shows origin from Ta trimer bonding states

Insights into charge density wave phase transition mechanisms

Abstract

We report a comprehensive study on the surface structural and electronic properties of TaTe2 at room temperature. The surface structure was investigated using both low energy electron diffraction intensity versus voltage and density functional theory calculations. The relaxed structures obtained from the two methods are in good agreement, which is very similar to the bulk, maintaining double zigzag trimer chains. The calculated density of states indicates that such structure originates from the trimer bonding states of the Ta dxz and dxy orbitals. This work will further provide new insights towards the understanding of the charge density wave phase transition in TaTe2 at low temperature.