Crystal structures of layered titanium dichalcogenide Ti-X2 (X = S, Se, or Te) compounds, with Ti in purple and chalcogen ion in green. The Ti-X2 sheets are separated by vdW gap, in which the Ti sits in the octahedron of chalcongen ions as illustrated in the right panel.
Schematic illustration of the vibrational modes involving in the layered titanium dichalcogenides.
Calculated lattice constants (Å) in comparison with experimental measurements.
A comparison of calculated elastic constants (GPa) by the optB86b-vdW functional and previous theoretical work as well as available experimental results. The subscripts indicate the error bars from experiment. The asterisk superscript denotes the result suggested in Ref. 37 based on experimental measurement.
Values of c/a ratio, elastic anisotropic ratio (A i ), and Young's direction-dependent modulus E(100) and E(001) for the layered titanium dichalcogenides
The zone-center phonon frequencies (cm−1) calculated by the optB86b-vdW functional in comparison with previous theoretical and experimental work.
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