In this work, first-principles calculation was used to systematically examine the structural,
electronic, and optical properties of the GaTe/ZnI 2 heterostructure under the biaxial strain …

In the present work, the structural and optoelectronic properties of pristine and strained
hexagonal Hf 2 Br 2 N 2 monolayer have been investigated using the first-principles …

The adsorption behaviors of CO, NH 3, NO, and NO 2 on intrinsic and defective MoSi 2 N 4
monolayer, and the electronic properties, magnetic and gas sensing properties are …

Constructing van der Waals (vdW) heterostructures is a prospective approach that is
essential for develo** a new generation of functional two-dimensional (2D) materials and …

In the realm of modern nanodevices, attaining high-switching performance and fulfilling
sensing detection functions in high-precision environments are of paramount importance …

Through theoretical calculations, it is found that anode materials with double transition metal
terminals (VNbC, VTaC, and NbTaC) exhibit better performance than their single metallic …

In recent years, inorganic perovskite materials have garnered significant attention in solar
technology due to their outstanding structural, optical, mechanical, and electronic properties …

In the current study, we investigated the structural, electronic, optical, and thermoelectric
properties of three chalcopyrite materials AlCuX2 (X= S, Se, and Te) employing the full …

One of the most interesting study areas in the renewable energy production is highly efficient
water splitting that relies on the solar energy. More promising photocatalysts which can …

Double transition metal MXenes are highly desirable as anodes in ion batteries due to their
larger capacitance compared to traditional single transition metal MXenes. This study …