Noble-Metal Chalcogenide Nanotubes

Abstract

We explore the stability and the electronic properties of hypothetical noble-metal chalcogenide nanotubes PtS 2 , PtSe 2 , PdS 2 and PdSe 2 by means of density functional theory calculations. Our findings show that the strain energy decreases inverse quadratically with the tube diameter, as is typical for other nanotubes. Moreover, the strain energy is independent of the tube chirality and converges towards the same value for large diameters. The band-structure calculations show that all noble-metal chalcogenide nanotubes are indirect band gap semiconductors. The corresponding band gaps increase with the nanotube diameter rapidly approaching the respective pristine 2D monolayer limit.

Structural stability of single-layer PdSe2 with pentagonal puckered morphology and its nanotubes

“…Due to the unusual structure, we cannot use notifications like "armchair" or "zigzag" common for nanotubes but it is clearly seen that nanotubes are different in chirality (Figure 2a,b) because top views represent different patterns. Hypothetical PdSe2 nanotubes have been investigated by means of DFT in Ref [48], however, the proposed nanotubes were built based on the 1T-PdSe2 monolayer that is completely different in structure from that observed in the recent experiment presented in Ref. 28 Comparing the total energies of the PdSe2 monolayer and nanotubes per formula unit (Figure 2c), one can conclude that the monolayer is the energy minimum with respect to the nanotubes.…”

Excitonic Emission in van der Waals Nanotubes of Transition Metal Dichalcogenides

“…The curvature strain shifts the calculated spectra of optical absorption toward lower energies in unrelaxed MoS 2 NTs, whereas the strain relaxation leads to the shift of absorption peaks toward higher energies . The concept of the strain influence on optical properties was later developed in a set of papers . The DFT calculations showed that the properties similar to those in the monolayer and bulk are realized, respectively, in a large diameter single‐wall NT and a multiwalled NT.…”

Phase‐Engineered PtSe2‐Layered Films by a Plasma‐Assisted Selenization Process toward All PtSe2‐Based Field Effect Transistor to Highly Sensitive, Flexible, and Wide‐Spectrum Photoresponse Photodetectors

“…As an alternative, PtSe 2 , which is a less studied dichalcogenide material, has attracted a large interest because of a relatively low formation temperature compared that to other TMDCs. Its ultralow bandgap has been revealed to be potentially used for optical and electrical applications as the thickness of the PtSe 2 ‐layered film approaches to a monolayer . From theoretical calculation, the bulk PtSe 2 is metallic, and when the thickness shrinks to bilayer and monolayer, the bandgap opens to 0.6 and 1.38 eV, respectively .…”

“…Its ultralow bandgap has been revealed to be potentially used for optical and electrical applications as the thickness of the PtSe 2 ‐layered film approaches to a monolayer . From theoretical calculation, the bulk PtSe 2 is metallic, and when the thickness shrinks to bilayer and monolayer, the bandgap opens to 0.6 and 1.38 eV, respectively . Furthermore, theoretical calculation on PtSe 2 ‐layered film estimates high mobility at room temperature and its unique band structure offered excellent performance in photocatalysis such as hydrogen evolution reaction (HER) and oxygen evolution reaction .…”