Tremendous progress has been made in scientific research and application of phosphorus
allotropes and their hybrid materials in recent decades. In particular, nanomaterial design …

Phosphorene, a newly discovered member of the two-dimensional nanomaterials family,
has attracted intensive interest recently. In this paper, molecular dynamic simulations have …

Two-dimensional material χ 3-borophene is a stable borophene allotrope and has been
synthesized in experiment. Combining density functional theory with non-equilibrium …

Recent developments in nanomaterials have greatly advanced the design and fabrication of
water filtration membranes and hopefully alleviate the deteriorating freshwater scarcity. In …

Structural defects play an important role in the optimization of material structures and
properties, especially in low-dimensional systems such as two-dimensional (2D) materials …

Graphene has received great attention owing to its superior physical properties, making
graphene suitable for multiple applications. Numerous graphene growth techniques have …

Two-dimensional (2D) Bi2O2S is an ionic layered material that has been synthesized in
recent experiments. In the present study, combining density functional theory and non …

Heavy transition-metal oxides are widely studied for key applications in electronics and
energy technologies. In cutting-edge organic-light-emitting-diode (OLED) devices, there …

Extended line defects in two-dimensional (2D) materials can play an important role in
modulating their electronic properties. During the experimental synthesis of 2D materials …

Using density functional theory and the non-equilibrium Green's function method, we
theoretically investigated the structures, stabilities, electronic properties, and the direct …