First-principles calculations for point defects in solids
Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …
decisive impact on their performance in applications. First-principles calculations have …
Tutorial: Defects in semiconductors—Combining experiment and theory
Point defects affect or even completely determine physical and chemical properties of
semiconductors. Characterization of point defects based on experimental techniques alone …
semiconductors. Characterization of point defects based on experimental techniques alone …
Covalent organic framework thin-film photodetectors from solution-processable porous nanospheres
The synthesis of homogeneous covalent organic framework (COF) thin films on a desired
substrate with decent crystallinity, porosity, and uniform thickness has great potential for …
substrate with decent crystallinity, porosity, and uniform thickness has great potential for …
Valley-dependent properties of monolayer , and
In a recent work, new two-dimensional materials, monolayer MoSi 2 N 4 and WSi 2 N 4,
were successfully synthesized in experiment, and several other monolayer materials with a …
were successfully synthesized in experiment, and several other monolayer materials with a …
Stacking tunable interlayer magnetism in bilayer
Diverse interlayer tunability of physical properties of two-dimensional layers mostly lies in
the covalent-like quasibonding that is significant in electronic structures but rather weak for …
the covalent-like quasibonding that is significant in electronic structures but rather weak for …
MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent …
Kohn–Sham density functionals are widely used; however, no currently available exchange–
correlation functional can predict all chemical properties with chemical accuracy. Here we …
correlation functional can predict all chemical properties with chemical accuracy. Here we …
Surface Engineering for Extremely Enhanced Charge Separation and Photocatalytic Hydrogen Evolution on g‐C3N4
Reinforcing the carrier separation is the key issue to maximize the photocatalytic hydrogen
evolution (PHE) efficiency of graphitic carbon nitride (g‐C3N4). By a surface engineering of …
evolution (PHE) efficiency of graphitic carbon nitride (g‐C3N4). By a surface engineering of …
Multivalency-driven formation of Te-based monolayer materials: a combined first-principles and experimental study
Contemporary science is witnessing a rapid expansion of the two-dimensional (2D)
materials family, each member possessing intriguing emergent properties of fundamental …
materials family, each member possessing intriguing emergent properties of fundamental …
Topological Node-Line Semimetal and Dirac Semimetal State in Antiperovskite
Based on first-principles calculation and effective model analysis, we propose that the cubic
antiperovskite material Cu 3 PdN can host a three-dimensional (3D) topological node-line …
antiperovskite material Cu 3 PdN can host a three-dimensional (3D) topological node-line …
Strain-induced gap modification in black phosphorus
The band structure of single-layer black phosphorus and the effect of strain are predicted
using density functional theory and tight-binding models. Having determined the localized …
using density functional theory and tight-binding models. Having determined the localized …