First-principles investigation of mechanical, electronic and optical properties of H-, F- and Cl-diamane

authored by

Bohayra Mortazavi, Fazel Shojaei, Brahmanandam Javvaji, Maryam Azizi, Haifei Zhan, Timon Rabczuk, Xiaoying Zhuang

Abstract

Most recently, fluorinated diamond monolayer so called “F-diamane” has been successfully experimentally realized via fluorination of bilayer-graphene (Nat. Nanotechnol. 15 (2020), 59–66). Motivated by this experimental advance, we conduct density functional theory simulations to explore the stability, mechanical, electronic and optical properties of diamane nanosheets. In this work we consider diamane nanosheets functionalized with H, F and Cl atoms. We particularly examine thickness effect on the properties of functionalized diamane nanomembranes. According to phonon dispersions and ab-initio molecular dynamics results, thermal and dynamical stability of studied systems are confirmed. It is found that by increasing the number of carbon layers in diamane the elastic modulus and tensile strength increase. Analysis of electronic band-structures reveal that while H- and F-diamane are wide band gap semiconductors and insulators, respectively, Cl-diamanes are direct band gap semiconductors, highly promising for nanoelectronics applications. Optical calculations show that Cl-diamane can absorb the visible light whereas H and F counterparts absorb ultraviolet range of light. First-principle results by this study provide a comprehensive vision on the thickness dependent mechanical, electronic and optical responses of functionalized diamane nanosheets and can serve as a useful guide for future studies.

Organisation(s)

Institute of Photonics
Faculty of Civil Engineering and Geodetic Science
PhoenixD: Photonics, Optics, and Engineering - Innovation Across Disciplines

External Organisation(s)

Persian Gulf University
Institute for Research in Fundamental Sciences (IPM)
Queensland University of Technology
Tongji University
Ton Duc Thang University

Type

Article

Journal

Applied surface science

Volume

528

ISSN

0169-4332

Publication date

30.10.2020

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

Chemistry(all), Condensed Matter Physics, Physics and Astronomy(all), Surfaces and Interfaces, Surfaces, Coatings and Films

Electronic version(s)

https://doi.org/10.1016/j.apsusc.2020.147035 (Access: Closed)