Lowering the Schottky barrier at the metal–semiconductor interface remains a stern
challenge in the field of field-effect transistors. Herein, an in-depth investigation was …

The adsorption properties of novel Janus B 2 P 6 nanosheet with NO and NO 2 on both
sides are researched by DFT calculation. The results show that the (001) surface exhibits …

Recently, biphenylene was successfully synthesized as a novel allotrope of carbon. In this
investigation, non-equilibrium molecular dynamics calculations are conducted to explore the …

The effect of vacancy defects and substitutional doping with 3d transition metal (TM) atoms
(TM= Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) were comprehensively investigated on the …

The unique magnetic properties of two-dimensional (2D) materials have demonstrated huge
potential for applications in nanodevices and spintronics. In this work, we propose a new …

Stacking engineering is a popular method to tune the performance of two-dimensional
materials for advanced applications. In this work, Jansu MoSSe and WSSe monolayers are …

A large voltage-controlled magnetic anisotropy (VCMA) effect is highly desirable for
applications of voltage-torque magnetic random access memory. In this work, the …

We present a comparative study (using PBE, PBE0, and HSE functionals) of electronic and
atomic structure, magnetism, and phonon dispersion relations of α-Cu 2 P 2 O 7. Four …

Graphene-like ZnO monolayer, a typical two-dimensional material, has garnered enormous
research attention due to its desirable optoelectronic properties and potential broad …

To alleviate the global energy shortage and address environmental pollution, hydrogen (H2)
is being considered as a promising clean energy source because its combustion only …