Abstract 2D transition metal carbides, carbonitrides, and nitrides, known as MXenes, are a
rapidly growing family of 2D materials with close to 30 members experimentally synthesized …

Electrides are materials in which electrons serve as anions. Here, the concept of inorganic
electrides is extended in several respects: from ionic crystals to intermetallic compounds in …

Surface chemistry and interlayer engineering determines the electrical properties of 2D
MXene. However, it remains challenging to regulate the surface and interfacial chemistry of …

Single-atom catalysts with structure and activity tunability have attracted significant attention
for energy and environmental applications. Herein we present a first-principles study of …

Electrides are a unique class of electron-rich materials where excess electrons are localized
in interstitial lattice sites as anions, leading to a range of unique properties and applications …

We propose a two-dimensional crystal that possesses low indirect band gaps of 0.55 eV
(monolayer) and 0.43 eV (bilayer) and high carrier mobilities similar to those of …

Efficient charge separation and broaden light absorption are of crucial importance for solar-
driven hydrogen evolution reaction (HER), and graphitic carbon nitride (gC 3 N 4) is a very …

The discovery of novel materials that are stable at ambient conditions with emergent
functionalities is a pressing need of the 21st century to keep the pace of social and …

Atomically thin two-dimensional (2D) materials have received considerable research interest
due to their extraordinary properties and promising applications. Here we predict the …

The exfoliation energy, the energy required to peel off an atomic layer from the surface of a
bulk material, is of fundamental importance in the science and engineering of two …