"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 such as superconducting phases, Mott insulator phases and charge density waves (CDW) which have brought a lot of excitement to the scientific community. Thanks to the development of new growing techniques, it is possible to grow large samples of these structures that present different polytypes that present different physical properties. Although sulphur and selenium compounds have been thoroughly studied in the past years, tellurium-based 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.
In this work, we study the structural and electronic properties of single-layer TaTe2 using first-principles calculations. 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.
