Transport and topological properties of ThOCh(Ch: S, Se and Te) in bulk and monolayer: a first principles study

The present study unveils the topological insulating nature of Th-based oxy-chalcogenides and their transport properties which are less explored. A systematic analysis of electronic, topological, mechanical, dynamical and thermoelectric properties of ThOCh (Ch: S, Se and Te) in bulk and monolayer is presented. The effect of spin-orbit coupling is found to be appreciable in ThOTe compared to ThOS and ThOSe, causing a strong topological nature in bulk ThOTe. The detailed analysis of electronic structure, Z₂ topological invariant and conducting surface states support the strong topological nature in bulk ThOTe. From thermoelectric studies, ThOS and ThOSe are found to be good thermoelectric candidates with heavy carrier doping (around 10²⁰ cm^-3). To explore further, we have applied hydrostatic strain on bulk ThOCh and found that all the compounds are dynamically stable and show topological metallic behavior. The appearance of highly linearized Dirac points in the same energy range at different high symmetry points in the BZ indicate the presence of nodal line in ThOS and ThOSe without spin-orbit coupling and with the inclusion of spin-orbit coupling, the nodal line is found to be disappear. This variation in bands with and without spin-orbit coupling might indicate the topological nature in monolayer ThOCh. The thermoelectric calculations for monolayer shows an enhancement in electrical conductivity scaled by relaxation time by an order of ten compared to bulk and the carrier independent thermoelectric properties in monolayer might fetch good thermoelectric device applications. Overall, the present study explores yet another series of potential candidates for topological and thermoelectric properties in both bulk and layer forms.