A new two-dimensional (2D) carbon allotrope, namely Tetrahexcarbon (TH-carbon)
semiconductor monolayer with a direct band gap resides in the visible region of the …

With crystal structure prediction using a genetic algorithm method, we propose a novel two-
dimensional (2D) carbon allotrope with relatively low energy, which is composed of …

We report a series of novel two-dimensional (2D) group-IV carbides with perfectly ordered
arrangement of tetragons and hexagons. The 2D tetrahex carbides possess robust …

The great success of graphene has encouraged tremendous interest in searching for new
two-dimensional (2D) carbon allotropes. Based on first-principles calculations, we proposed …

Abstract Two-dimensional (2D) materials with unique physical properties lead to new
possibilities in future nanomaterial-based devices. Among them, 2D structures suitable to be …

Two-dimensional (2D) materials are considered excellent candidates for achieving a highly
efficient photocatalyst. Herein, we report a novel 2D aluminum nitride monolayer (th-AlN) as …

The discovery of novel materials with superior tailored properties is highly attractive for nano-
and optoelectronics. Inspired by penta graphene, we introduce a novel family of two …

By performing first-principles calculations, a new two-dimensional (2D) boron nitride (th-BN)
with perfectly ordered arrangements of tetragonal and hexagonal rings is predicted to be …

Based on density functional theory, four new three-dimensional sp 3 hybrid carbon
allotropes have been designed in the P4 2/mmc space group and named as P4 2/mmc C 32 …

In this paper, we introduce a family of two-dimensional group-V carbides with an ordered
sequence of tetragons and hexagons (th-CX 2, where X= P, As, and Sb). We demonstrate …