Abstract
One-dimensional inorganic nanotubes hold promise for technological applications due to their distinct physical/chemical properties, but so far advancements have been hampered by difficulties in producing single-wall nanotubes with a well-defined radius. In this work we investigate, based on Density Functional Theory (DFT), the formation mechanism of 135 different inorganic nanotubes formed by the intrinsic self-rolling driving force found in asymmetric 2D Janus sheets. We show that for isovalent Janus sheets, the lattice mismatch between inner and outer atomic layers is the driving force behind the nanotube formation, while in the non-isovalent case it is governed by the difference in chemical bond strength of the inner and outer layer leading to steric effects. From our pool of candidate structures we have identified more than 100 tubes with a preferred radius below 35 Å, which we hypothesize can display distinctive properties compared to their parent 2D monolayers. Simple descriptors have been identified to accelerate the discovery of small-radius tubes and a Bayesian regression approach has been implemented to assess the uncertainty in our predictions on the radius.
Highlights
In the last decades miniaturization of devices has been a main trend driving the electronics industry
The first successful synthesis of single-wall MoS2 nanotubes has been reported[5], such structures usually appear together with numerous multi-wall tubes showing a distribution of radii and wall thicknesses[5]
We present a comprehensive screening study in the framework of Density Functional Theory (DFT) on the stability of 135 different inorganic nanotubes generated from the rolling of asymmetric 2D Janus sheets along both the armchair and zigzag directions
Summary
In the last decades miniaturization of devices has been a main trend driving the electronics industry. The first successful synthesis of single-wall MoS2 nanotubes has been reported[5], such structures usually appear together with numerous multi-wall tubes showing a distribution of radii and wall thicknesses[5] These multi-wall structures alleviate the built-in strain energy through van der Waals interactions in between the layers leading to an increase in stability[1]. We show that for pure chalcogen or halogen tubes (isovalent anions), the wrapping mechanism is mostly governed by the lattice-mismatch between the two inner and outer atomic layers, while for mixing anions (non-isovalent anions) this is dominated by the difference in valency between the X/Y elements These findings provide a physical foundation for designing Janus nanotubes with optimal (small) radii
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