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In this study, we employed the first-principles calculation to investigate the structural, electronic and transport properties of 1T-HfSe2 and 1T-PtSe2 transition metal dichalcogenides, and further explain why they share the same 1T (octahedral) layered structure but exhibit very different electronic and transport properties. There are two underlying concepts: the degree of interlayer bond ionicity and the number of 5d valence electrons of transition metal. The high degree of Hf-Se bond ionicity not only gives rise to the indirect energy gap of HfSe2 bulk and thin films, but also results in the weak Se-Se vdW interlayer coupling to further restrict the electron transport only within a HfSe2 layer. On the other hand, the modulation of metallic/semiconducting property of PtSe2 bulk and thin films can be understood by the significant vdW interlayer coupling, which induces charge redistribution of Se atom and allows electrons to transport within a PtSe2 layer as well as cross neighboring layers. Finally, our transport calculation for 1T-HfSe2/1T-PtSe2 bulks and monolayers suggests the great electron transport within Hf-Se/Pt-Se layer but suppresses/allows electron from neighboring layers. The robust two-dimensional characteristic of 1T-HfSe2 and the metal-to-semiconductor transition of 1T-PtSe2 may provide more knowledge for future application in nanoelectronic and optoelectronic devices.
- First-principles calculation
- Transition metal dichalcogenides
- Transport calculation
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- 2 Finished
1/08/17 → 31/07/18