Motivated by the recent successful synthesis of highly crystalline ultrathin BiTeCl and BiTeBr
layered sheets [Debarati Hajra et al., ACS Nano, 2020, 14, 15626], herein for the first time …

Broken inversion symmetry in atomic structure can lead to the emergence of specific
functionalities at the nanoscale. Therefore, realizing 2D materials in Janus form is a growing …

Ideal strength is the highest stress a perfect material can withstand. In practice, a real
material has a much lower strength than its ideal strength due to the existence of various …

Effective modulation of electronic and optical properties for van der Waals heterostructures
is beneficial to spintronics and optoelectronic devices. We use first-principle calculations to …

The application of strain to photovoltaics (PVs), thermoelectrics (TEs), and semiconductors
often has substantial impacts on the fundamental properties governing the efficiency of …

In this paper, the electronic band structure, Rashba effect, hexagonal warping, and
piezoelectricity of Janus group-VIA binary monolayers STe2, SeTe2, and Se2Te are …

Here, the tribological properties of graphene/honeycomb borophene heterostructures under
strain are investigated using the first-principles method. We found that in this heterostructure …

Owing to its excellent mechanical properties, two-dimensional (2D) titanium dioxide (TiO 2)
nanosheets allow the introduction of huge strain and complex strain fields without fracture. It …

The electronic properties of honeycomb borophene under strain were investigated using first
principles. The biaxial tensile strain was found to alter the interlayer interaction between the …

Using first-principles density-functional theory simulations, we explore the effects of
hydrogenation and strain on the mechanical, electronic and transport properties of two …