Electronic structure of strain-tunable Janus WSSe-ZnO heterostructures from first-principles.

The electronic structure of semiconducting 2D materials such as monolayer transition metal dichalcogenides (TMDs) are known to be tunable via environment and external fields, and van der Waals (vdW) heterostructures consisting of stacks of distinct types of 2D materials offer the possibility to further tune and optimize the electronic properties of 2D materials. In this work, we use density functional theory (DFT) calculations to calculate the structure and electronic properties of a vdW heterostructure of Janus monolayer WSSe with monolayer ZnO, both of which possess out of plane dipole moments. The effects of alignment, biaxial and uniaxial strain, orientation, and electric field on dipole moments and band edge energies of this heterostructure are calculated and examined. We find that the out of plane dipole moment of the ZnO monolayer is highly sensitive to strain, leading to the broad tunability of the heterostructure band edge energies over a range of experimentally-relevant strains. The use of strain-tunable 2D materials to control band offsets and alignment is a general strategy applicable to other vdW heterostructures, one that may be advantageous in the context of clean energy applications, including photocatalytic applications, and beyond.

The crystallization process of liquid vanadium studied by ab initio molecular dynamics.

We present a study of the crystallization process in liquid vanadium over a temperature range from 3000 K down to 1500 K using ab initio molecular dynamics simulations. Short-range order evolution during solidification is studied using various structural analysis methods. We show that the icosahedral-like short-range order is detected in the stable liquid phase and grows upon supercooling. The system undergoes a first-order phase transition (from a liquid to a solid state) at a temperature of about 1600 K. The crystal nucleation process is further studied using the time-temperature transformation mechanism by annealing the system at 1650 K. The nucleation is examined using bond-orientational order and density fluctuation analysis. Our finding is that various precursors appear in the region of high bond-orientational order with the majority having body-centered cubic (bcc)-like symmetry. This bcc-like region grows on annealing via thermal fluctuations. Our results reveal that the bond-orientational order precedes the density fluctuation, and is the main driving factor for nucleation.

Atomic structure evolution during solidification of liquid niobium from ab initio molecular dynamics simulations.

Atomic structure transitions of liquid niobium during solidification, at different temperatures from 3200 to 1500 K, were studied by using ab initio molecular dynamics simulations. The local atomic structure variations with temperature are investigated by using the pair-correlation function, the structure factor, the bond-angle distribution function, the Honeycutt-Anderson index, Voronoi tessellation and the cluster alignment methods. Our results clearly show that, upon quenching, the icosahedral short-range order dominates in the stable liquid and supercooled liquid states before the system transforms to crystalline body-center cubic phase at a temperature of about 1830 K.