Xiangbiao Liao

Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study

The effects of size, strain, and vacancies on the thermal properties of armchair black phosphorus nanotubes are investigated based on qualitative analysis from molecular dynamics simulations. It is found that thermal conductivity has a remarkable size effect, because of the restricted paths for phonon transport, which is strongly dependent on the diameter and length of the nanotube. Owing to the intensified low-frequency phonons, axial tensile strain can facilitate thermal transport. In contrast, compressive strain weakens thermal transport due to the enhanced phonon scattering around the buckling of the nanotube. In addition, the thermal conductivity is dramatically reduced by single vacancies, particularly those with high defect concentrations.

Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene

We developed ReaxFF parameters for phosphorus and hydrogen to give a good description of the chemical and mechanical properties of pristine and defected black phosphorene. ReaxFF for P/H is transferable to a wide range of phosphorus- and hydrogen-containing systems including bulk black phosphorus, blue phosphorene, edge-hydrogenated phosphorene, phosphorus clusters, and phosphorus hydride molecules. The potential parameters were obtained by conducting global optimization with respect to a set of reference data generated by extensive ab initio calculations. We extended ReaxFF by adding a 60° correction term, which significantly improved the description of phosphorus clusters. Emphasis was placed on the mechanical response of black phosphorene with different types of defects. Compared to the nonreactive SW potential ( Jiang , J.-W. Nanotechnology 2015 , 26 , 315706 ), ReaxFF for P/H systems provides a significant improvement in describing the mechanical properties of the pristine and defected black phosphorene, as well as the thermal stability of phosphorene nanotubes. A counterintuitive phenomenon is observed that single vacancies weaken the black phosphorene more than double vacancies with higher formation energy. Our results also showed that the mechanical response of black phosphorene is more sensitive to defects in the zigzag direction than that in the armchair direction. In addition, we developed a preliminary set of ReaxFF parameters for P/H/O/C to demonstrate that the ReaxFF parameters developed in this work could be generalized to oxidized phosphorene and P-containing 2D van der Waals heterostructures. That is, the proposed ReaxFF parameters for P/H systems establish a solid foundation for modeling of a wide range of P-containing materials.

Closed-edged bilayer phosphorene nanoribbons producing from collapsing armchair phosphorene nanotubes

A new phosphorous allotrope, closed-edged bilayer phosphorene nanoribbon, is proposed via radially deforming armchair phosphorene nanotubes. Using molecular dynamics simulations, the transformation pathway from round PNTs falls into two types of collapsed structures: arc-like and sigmoidal bilayer nanoribbons, dependent on the number of phosphorene unit cells. The fabricated nanoribbions are energetically more stable than their parent nanotubes. It is also found via ab initio calculations that the band structure along tube axis substantially changes with the structural transformation. The direct-to-indirect transition of band gap is highlighted when collapsing into the arc-like nanoribbons but not the sigmoidal ones. Furthermore, the band gaps of these two types of nanoribbons show significant size-dependence of the nanoribbon width, indicative of wider tunability of their electrical properties.

Prediction of a Two-dimensional Sulfur Nitride (S3N2) Solid for Nanoscale Optoelectronic Applications

Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical, and mechanical properties. However, the band gaps of most reported two-dimensional (2D) materials are smaller than 2.0 eV, which has greatly restricted their optoelectronic applications in the blue and ultraviolet range of the spectrum. Here, we propose a stable trisulfur dinitride (

Effects of Intrinsic Strain on the Structural Stability and Mechanical Properties of Phosphorene Nanotubes

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Effects of intrinsic strain on the structural stability and mechanical properties of phosphorene nanotubes.

) 2D crystal that is a covalent network composed solely of S-N

The catalytic effect of H2O on the hydrolysis of CO32− in hydrated clusters and its implication in the humidity driven CO2 air capture

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Prediction of a two-dimensional S3N2 solid for optoelectronic applications

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Predicting a two-dimensional P2S3 monolayer: A global minimum structure

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Oxidation-induced negative Poisson’s ratio of phosphorene

crystal is dynamically, thermally, and chemically stable, as confirmed by the computed phonon spectrum and ab initio molecular dynamics simulations. GW calculations show that the