TaTe₂: A vast landscape of structural and electronic properties.

Transition metal dichalcogenides feature a wide range of physical and electronic properties that range from semiconducting to metallic. Moreover, they can host many-body correlated states which have brought a lot of excitement to the scientific community.

The most common polymorph of group VI TMDC is the 2H since it is the most stable one. Despite that, other structures can be found in nature, and thanks to the development of new growing techniques, experimentalists can grow large samples of these structures.

Although sulphur and selenium compounds have been thoroughly studied in the past years, tellurium based have been less studied. Interestingly, group V Te-based single-layers are catching attention lately since the absence of Te-Te interlayer interactions changes the electron transfer compared to the bulk or multi-layer cases and new structures and electronic properties can be found. [1,2].

In this work [3], we study the structural and electronic properties of single-layer TaTe₂ using first-principles calculations [4]. We find that it presents a large number of possible structures which are very close in energy. We study in detail the formation of these structures and give a possible mechanism for their formation. Moreover, we study their electronic properties in a comprehensive way.

[1] I. Di Bernardo, et. al. Small 202300262 (2023).

[2] J. Hwang, et al. Advanced Materials 202204579 (2022).

[3] J.A. Silva-Guillen, E. Canadell. Submitted to ACS Nano (2024).

[4] A. García. J. Chem. Phys. 152, 204108 (2020).