Nanoporous graphene: a 2D semiconductor with anisotropic mechanical, optical and thermal conduction properties

TL;DR

Nanoporous graphene (NPG) is a novel 2D material with anisotropic mechanical, optical, and thermal properties, showing promise for nanoelectronics and energy applications due to its semiconducting nature and light absorption capabilities.

Contribution

This study provides a comprehensive analysis of NPG's mechanical, thermal, electronic, and optical properties using advanced simulations, highlighting its potential for nanoelectronic and optoelectronic applications.

Findings

NPG exhibits higher tensile strength and thermal conductivity along the armchair direction.

Thermal conductivity of NPG is two orders of magnitude lower than graphene.

NPG has a direct band-gap of around 0.68-0.88 eV, suitable for nanoelectronics.

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.