Prediction, Synthesis and Characterization of New Topological Materials

Abstract

Abstract:

Over the past few years, a rediscovery of the concept of topology as it applies to the electronic structure of materials has created an explosion of research and discovery of new materials properties. While this field has been mainly of interest to the condensed matter physics community, this work explores it from a materials chemistry perspective, to both develop new materials, via a combination of computation, synthesis and measurement, to understand how the electronic topology can relate to structure and bonding. As such, adding chemical complexity to existing topological materials has been a focus of this study.

In order to expand upon the archetypal topological insulator family of Bi2X3 (X=Se,Te), the super lattice materials, which contain alternating layers of Bi2 or Sb2 and Bi2X3 or Sb2Te3, were investigated, revealing novel properties. The compound Bi4Se3 was shown to have termination dependent surface states, revealing a relationship between the nature of the surface states and the chemical nature of the surface, as well as novel mirror symmetry protected surface states. The 2:1 family (in the Sb2Te structure) were shown to be new topological insulators, with a novel Sb/Bi ordering when Bi is substituted for Sb in Sb2Te. Finally the 1:1 family was shown to, unexpectedly, be strong topological insulators, despite the theoretical prediction that they are weak topological insulators.

Furthermore, other materials families were investigated as topological insulators, such as the chimney ladder family. Ir4Ge5 is identified as a likely candidate, and Ru2Sn3 was shown to have novel, quasi one-dimensional surface states. The exact reason for the existence of these states is not known and is under investigation.

Finally, possible 3D Dirac and Weyl semi-metals were investigated. A set of rules to predict 3D Dirac semi-metals were developed, and Cd3As2 was experimentally verified as the first of this kind of material. Studies towards Weyl semi-metals involved the investigation of CaMn2Bi2 and YbMnBi2, leading to the identification of CaMn2Bi2 as an antiferromagnetic hybridization gap insulator and YbMnBi2 as a possible time reversal symmetry breaking Weyl Semi-metal.