Ultrasensitive and Selective ZPNRs-H Sensor for Sulfur Gas Molecules Detection.

The exceptional sensing properties of hydrogen-saturated zigzag phosphorene nanoribbons (ZPNRs-H) for sulfur-containing gases, namely SO, SO, and HS, were investigated using first-principles calculations based on density functional theory. The total energy, adsorption energy, and Mulliken charge transfer were assessed to evaluate the adsorption properties of the ZPNRs-H towards these gases. Notably, the ZPNRs-H exhibits physical adsorption for SO and HS gas molecules, while demonstrating chemical adsorption for SO, characterized by a substantial adsorption energy and pronounced charge transfer.

Doping at sp-Site in Graphene+ Monolayers as High-Capacity Nodal-Line Semimetal Anodes for Na-Ion Batteries: A DFT Study.

Topological semimetals, especially topological semimetallic carbon-based materials, exhibit high electrical conductivity that is resistant to disruptions from defects or impurities, making them ideal alternatives as anode materials for sodium-ion batteries (SIBs). Recently, a novel two-dimensional carbon allotrope known as graphene+ was theoretically proposed [Yu ., , , 100790 ()], and because of its fascinating features, it shows potential for a variety of applications.

Room-temperature ferromagnetism, half-metallicity and spin transport in monolayer CrScTe-based magnetic tunnel junction devices.

The discovery of novel two-dimensional (2D) half-metallic materials with a robust ferromagnetic (FM) order and a high Curie temperature () is attractive for the advancement of next-generation spintronic devices. Here, we propose a monolayer with stable 2D intrinsic FM half-metallicity, , the CrScTe monolayer, which was constructed by intercalating a monolayer of 1T-CrTe-type sandwiched between two layers of 2H-ScTe monolayers. Our calculations reveal that it exhibits exceptional dynamical, thermal, and mechanical stabilities accompanied by a robust half-metallicity characterized by a wide bandgap of 1.

Tunnable rectifying performance of in-plane metal-semiconductor junctions based on passivated zigzag phosphorene nanoribbons.

Using first principles density functional theory, we perform a systematic study of the band structures of passivated zigzag phosphorene nanoribbons (ZPNRs) and the transport properties of in-plane metal-semiconductor junctions. It is found that the ZPNR passivated by H, Cl or F atoms is a semiconductor, and the ZPNR passivated by C, O or S atoms is a metal. Therefore, ZPNRs with different passivated atoms can be fabricated into an in-plane metal-semiconductor junction.