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

verfasst von

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.

Organisationseinheit(en)

Institut für Photonik
Fakultät für Bauingenieurwesen und Geodäsie
PhoenixD: Simulation, Fabrikation und Anwendung optischer Systeme

Externe Organisation(en)

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

Typ

Artikel

Journal

Applied surface science

Band

528

ISSN

0169-4332

Publikationsdatum

30.10.2020

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Chemie (insg.), Physik der kondensierten Materie, Physik und Astronomie (insg.), Oberflächen und Grenzflächen, Oberflächen, Beschichtungen und Folien

Elektronische Version(en)

https://doi.org/10.1016/j.apsusc.2020.147035 (Zugang: Geschlossen)