Modifying the band-structure and properties of zirconium telluride using phosphorus addition

Abstract

Layered materials of metal based tellurides such as ZrTe5 have been investigated recently as 3D Dirac semi-metals using ARPES and Landau level spectroscopy. These materials have exhibited exotic transport, topological, diamagnetic and chiral magnetic properties making them potentially useful for spintronics and topological qubits applications. In this line of investigation, we study a novel class of possible substitutional solid solutions of Zr-Te-P from first principle calculations. It was observed that due to the intrinsic disturbance of symmetry in the crystal structure of Zr-Te-P, there are nodes along certain points of the Brillouin zone. In addition, there was also a drastic change in the density of states in the vicinity of the Fermi energy level, leading to altered carrier transport compared to pristine ZrTe. Moreover, crystals of Zr-Te-P were also synthesized in vacuum through condensed system combustion at elevated temperatures. Morphological, structural, compositional, and electrical investigation of the phosphorus modified Zr-Te crystals were carried out comprehensively in this study. Density functional theory (DFT) simulation results and electrical transport observations suggest the potential utility of this novel class of solid solution materials of Zr-Te-P in research frontiers of new Dirac materials and electronic applications.