The dimensionality of structures allows materials to be classified into zero-, one-, two-, and
three-dimensional systems. Two-dimensional (2D) systems have attracted a great deal of …

Using evolutionary algorithm for crystal structure prediction, we present a new stable two-
dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag …

Strain engineering can effectively improve the energy band degeneracy of two-dimensional
transition metal dichalcogenides so that they exhibit good thermoelectric properties under …

By means of systematic density functional theory (DFT) computations, we identified 12 stable
two-dimensional (2D) disulfide monolayers featuring a square lattice from a pool of 68 …

Designing novel crystalline materials composed of light and nontoxic elements, but with
ultralow thermal conductivity insensitive to temperature, has been a long-standing …

Two-dimensional (2D) materials have emerged as a broad platform for exploring promising
thermoelectric materials. Motivated by the fabrication of diverse artificially designed Te …

Low-dimensional materials with high stabilities and outstanding mechanical properties are
essential for next generation microelectromechanical systems (MEMS). The successful …

It has been hypothesized that a thermodynamically feasible Ag2Se monolayer could be a
potential candidate for photocatalytic water splitting. However, the present electronic …

The intrinsic built-in electric field (BEF) of the two-dimensional (2D) Janus monolayer
effectively suppresses the recombination of photoexcited holes and electrons, thereby …

Enhanced anharmonicity is required to achieve many interesting phenomena in
thermoelectricity, superconductivity, ferroelectricity, etc. Here, we propose a novel …