The unique electronic and catalytic properties emerging from low symmetry anisotropic (1D
and 2D) metal chalcogenides (MCs) have generated tremendous interest for use in next …

Soon after the synthesis of two-dimensional (2D) ultrathin black phosphorus and fabrication
of field effect transistors thereof, theoretical studies have predicted that other group-VA …

Lowering the operating temperature of solid-electrolyte based fuel cells is an attractive
approach to achieve highly efficient energy conversion devices for the next-generation …

We established the geometric firmness of square-octagon phosphorene nanosheet (so-P-
ns) and investigated the interaction behaviour of o-ethyltoluene (OET) and phenyl propane …

Quasi-1D titanium trisulfide (TiS3) has strong in-plane anisotropy with a direct band gap of
about 1 eV, which has attracted wide attention in the fields of microelectronics and …

The feasibility of using ϵ-Arsenene (ϵ-As) nanosheet device to detect the target vapour, 2-
chloroethyl chloromethyl sulphide (one of sulphur mustard gas molecule) is investigated in …

In two-dimensional materials research, oxidation is usually considered as a common source
for the degradation of electronic and optoelectronic devices or even device failure. However …

The electronic structures of Hf _ 1-x Zr _ x S _ 3 Hf 1-x Zr x S 3 and Hf _ 1-x Zr _ x Se _ 3 Hf 1-
x Zr x Se 3 trichalcogenides are investigated by first-principles calculation. In particular, step …

We have applied ab initio random structure searching to study the structure, stability and
hydrogen storage properties of monolayer TiS 2 coated with Li and small Li 2 O clusters. For …

The magnetic properties and magnetic phase transition in square-octagon lattice with mixed
spins 3/2 and 5/2 were investigated by Monte Carlo simulations. The ground state phase …