Using evolutionary search and first-principles methods, we predict new two-dimensional XN
(X= C, Si, Ge, Sn) monolayers. They are confirmed to be indirect-gap semiconductors and …

Very recently, two-dimensional MoSi2N4 has been synthetized (Y.-L. Hong, Z. Liu, L. Wang,
T. Zhou, W. Ma, C. Xu, S. Feng, L. Chen, M.-L. Chen and D.-M. Sun, Chemical vapor …

The design of two-dimensional (2D) ultrathin nanosheets with favorable electronic and optic
properties that can satisfy the essential requirements of photocatalytic water splitting …

The recently reported two-dimensional Janus transition metal dichalcogenide materials
present promising applications such as in transistors, photocatalysts, and thermoelectric …

A computational study was carried out to investigate the effect of surface termination on
Janus Hf2COS MXene by substituting partly the O-terminated layer with S atoms. Our …

Portlandite, as a most soluble cement hydration reaction product, affects mechanical and
durability properties of cementitious materials. In the present work, an atomistic kinetic …

The energy crisis caused by the decrease of fossil fuels and the environmental pollution
problems related to combustion can be resolved through the green technology of …

Abstract The performance of HfSSe/Arsenene van der Waals heterostructure in
photocatalytic water splitting based on density functional theory (DFT) is investigated, in …

Abstract A two-dimensional (2D) material with high thermoelectric (TE) performance is of
great interest for the energy conversion device. In this study, by using first-principles …

Based on density functional theory calculations and elemental mutation, this paper proposes
a novel two-dimensional AlP 3 allotrope, realized by monolayer δ-AlP 3. Its good stability …