José Ángel Silva-Guillén and Enric Canadell. 2D Materials, Volume 7, Number 2.
TaSe3 is a metallic layered material whose structure is built from TaSe3 trigonal prismatic chains. In this work we report a first-principles density functional theory study of TaSe3 single-layers and we find that, despite the existence of non negligible Se⋯Se interlayer interactions, TaSe3 single layers are metallic. However, an interesting competition between metallic and semiconducting states is found under the effect of strain. The single-layers keep the metallic behaviour under biaxial strain although the nature of the hole carriers changes. In contrast, uniaxial strain along the chains direction induces the stabilization of a semiconducting state. Potential electronic instabilities due to Fermi surface nesting are found for single-layers under either biaxial strain or uniaxial strain along the long (inter-chain) axis of the layers. Bilayers and trilayers have also been considered. The structural and electronic features behind these unexpected observations are analyzed.