Details
| Original language | English |
|---|---|
| Pages (from-to) | 377-384 |
| Number of pages | 8 |
| Journal | CARBON |
| Volume | 147 |
| Early online date | 9 Mar 2019 |
| Publication status | Published - Jun 2019 |
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.
Keywords
- 2D materials, First-principles, Molecular dynamics, Nanoporous graphene, Semiconductor
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Materials Science(all)
- General Materials Science
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In: CARBON, Vol. 147, 06.2019, p. 377-384.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Nanoporous graphene
T2 - A 2D semiconductor with anisotropic mechanical, optical and thermal conduction properties
AU - Mortazavi, Bohayra
AU - Madjet, Mohamed E.
AU - Shahrokhi, Masoud
AU - Ahzi, Said
AU - Zhuang, Xiaoying
AU - Rabczuk, Timon
N1 - Funding information: B. M. and T. R. greatly acknowledge the financial support by European Research Council for COMBAT project (Grant number 615132 ). B. M. and X. Z. particularly appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy within the Cluster of Excellence PhoenixD ( EXC 2122 , Project ID 390833453 ).
PY - 2019/6
Y1 - 2019/6
N2 - 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.
AB - 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.
KW - 2D materials
KW - First-principles
KW - Molecular dynamics
KW - Nanoporous graphene
KW - Semiconductor
UR - http://www.scopus.com/inward/record.url?scp=85063315895&partnerID=8YFLogxK
U2 - 10.48550/arXiv.1903.03931
DO - 10.48550/arXiv.1903.03931
M3 - Article
AN - SCOPUS:85063315895
VL - 147
SP - 377
EP - 384
JO - CARBON
JF - CARBON
SN - 0008-6223
ER -