STM microscopy of the CDW in 1T-TiSe2 in the presence of single atom defects

We present a detailed low temperature scanning tunneling microscopy study of the commensurate charge density wave (CDW) in 1$T$-TiSe$_2$ in the presence of single atom defects. We find no significant modification of the CDW lattice in single crystals with native defects concentrations where some bulk probes already measure substantial reductions in the CDW phase transition signature. Systematic analysis of STM micrographs combined with density functional theory modelling of atomic defect patterns indicate that the observed CDW modulation lies in the Se surface layer. The defect patterns clearly show there are no 2$H$-polytype inclusions in the CDW phase, as previously found at room temperature [Titov A.N. et al, Phys. Sol. State 53, 1073 (2011). They further provide an alternative explanation for the chiral Friedel oscillations recently reported in this compound [J. Ishioka et al., Phys. Rev. B 84, 245125, (2011)].

Doping nature of native defects in 1T-TiSe2

The transition metal dichalcogenide 1T-TiSe2 is a quasi two-dimensional layered material with a charge density wave (CDW) transition temperature of TCDW 200 K. Self-doping effects for crystals grown at different temperatures introduce structural defects, modify the temperature dependent resistivity and strongly perturbate the CDW phase. Here we study the structural and doping nature of such native defects combining scanning tunneling microscopy/spectroscopy and ab initio calculations. The dominant native single atom dopants we identify in our single crystals are intercalated Ti atoms, Se vacancies and Se substitutions by residual iodine and oxygen.