Diamond-Like C2H Nanolayer, Diamane: Simulation of the Structure and Properties

TL;DR

This study uses simulations to analyze the structure, stability, and properties of a novel C2H nanolayer called diamane, derived from bilayer graphene, revealing its superior stability, hardness, and electronic characteristics compared to related materials.

Contribution

It introduces a new C2H nanostructure called diamane, providing detailed computational analysis of its structure, stability, and physical properties, which were not previously characterized.

Findings

C2H diamane is more stable than CH graphane.

Its band gap is narrower than bulk diamond and graphane.

Diamane is harder and more brittle than graphene.

Abstract

We consider a new C2H nanostructure based on bilayer graphene transformed under the covalent bond of hydrogen atoms adsorbed on its external surface, as well as compounds of carbon atoms located opposite each other in neighboring layers. They constitute a "film" of the <111> diamond with a thickness of less than 1 nm, which is called diamane. The energy characteristics and electron spectra of diamane, graphene, and diamond are calculated using the density functional theory and are compared with each other. The effective Young's moduli and destruction thresholds of diamane and graphene membranes are determined by the molecular dynamics method. It is shown that C2H diamane is more stable than CH graphane, its dielectric "gap" is narrower than the band gap of bulk diamond (by 0.8 eV) and graphane (by 0.3 eV), and is harder and more brittle than the latter.