The influence of size effect on the electronic and elastic properties of diamond films with nanometer thickness

TL;DR

This paper investigates how the size and thickness of <111> oriented diamond nanocrystals affect their electronic and elastic properties, revealing size-dependent stability, band gaps, and elastic behavior through computational analysis.

Contribution

It provides a detailed computational study of the size-dependent electronic and elastic properties of hydrogen-covered diamond nanocrystals, highlighting the effects of thickness on stability and band structure.

Findings

Energy stability increases linearly with thickness.

All 2D diamond films have direct dielectric band gaps.

Elastic properties depend nonlinearly on the number of layers.

Abstract

The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy stability linear increases upon increasing of the thickness of proposed structures. All 2D carbon films display direct dielectric band gaps with nonlinear quantum confinement response upon the thickness. Elastic properties of diamanes reveal complex dependence upon increasing of the number of <111> layers. All theoretical results were compared with available experimental data.