Nanoporous graphene

A 2D semiconductor with anisotropic mechanical, optical and thermal conduction properties

verfasst von

Bohayra Mortazavi, Mohamed E. Madjet, Masoud Shahrokhi, Said Ahzi, Xiaoying Zhuang, Timon Rabczuk

Abstract

Nanoporous graphene (NPG), consisting of ordered arrays of nanopores separated by graphene nanoribbons was recently realized using a bottom-up synthesis method (Science 360(2018), 199). In this work we accordingly explored the mechanical response, thermal conductivity and electronic/optical properties of single-layer NPG using the density functional theory and molecular dynamics simulations. Along the armchair direction, NPG was found to exhibit higher tensile strength and thermal conductivity by factors of 1.6 and 2.3, respectively, in comparison with the zigzag direction. Despite of showing high rigidity and tensile strength, NPG was predicted to show around two orders of magnitude suppressed thermal conductivity than graphene. Results based on GGA/PBE highlight that NPG monolayer presents semiconducting electronic character with a direct band-gap of 0.68 eV. According to the HSE06 estimation, NPG monolayer shows a band-gap of 0.88 eV, very promising for the application in nanoelectronics. Optical results reveal that NPG nanomembranes can absorb the visible, IR and NIR light. This work highlights the outstanding physics of NPG, as a novel porous carbon based two-dimensional material, which may serve as a promising candidate to design advanced nanoelectronics, nanooptics and energy conversion systems.

Organisationseinheit(en)

PhoenixD: Simulation, Fabrikation und Anwendung optischer Systeme

Externe Organisation(en)

Bauhaus-Universität Weimar
Qatar Environment and Energy Research Institute
Razi University
Duy Tan University

Typ

Artikel

Journal

CARBON

Band

147

Seiten

377-384

Anzahl der Seiten

8

ISSN

0008-6223

Publikationsdatum

06.2019

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Chemie (insg.), Werkstoffwissenschaften (insg.)

Elektronische Version(en)

https://doi.org/10.48550/arXiv.1903.03931 (Zugang: Offen)
https://doi.org/10.1016/j.carbon.2019.03.018 (Zugang: Geschlossen)