Details
| Original language | English |
|---|---|
| Pages (from-to) | 40-50 |
| Number of pages | 11 |
| Journal | CARBON |
| Volume | 167 |
| Early online date | 5 Jun 2020 |
| Publication status | Published - 15 Oct 2020 |
Abstract
Carbon nitride two-dimensional (2D) materials are among the most attractive class of nanomaterials, with wide range of application prospects. As a continuous progress, most recently, two novel carbon nitride 2D lattices of C3N5 and C3N4 have been successfully experimentally realized. Motivated by these latest accomplishments and also by taking into account the well-known C3N4 triazine-based graphitic carbon nitride structures, we predicted two novel C3N6 and C3N4 counterparts. We then conducted extensive density functional theory simulations to explore the thermal stability, mechanical, electronic and optical properties of these novel nanoporous carbon-nitride nanosheets. According to our results all studied nanosheets are found to exhibit desirable thermal stability and mechanical properties. Non-equilibrium molecular dynamics simulations on the basis of machine learning interatomic potentials predict ultralow thermal conductivities for these novel nanosheets. Electronic structure analyses confirm direct band gap semiconducting electronic character and optical calculations reveal the ability of these novel 2D systems to adsorb visible range of light. Extensive first-principles based results by this study provide a comprehensive vision on the stability, mechanical, electronic and optical responses of C3N4, C3N5 and C3N6 as novel 2D semiconductors and suggest them as promising candidates for the design of advanced nanoelectronics and energy storage/conversion systems.
Keywords
- 2D materials, Carbon nitride, First-principles modelling, Semiconductors
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Materials Science(all)
- General Materials Science
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In: CARBON, Vol. 167, 15.10.2020, p. 40-50.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Nanoporous C3N4, C3N5 and C3N6 nanosheets; novel strong semiconductors with low thermal conductivities and appealing optical/electronic properties
AU - Mortazavi, Bohayra
AU - Shojaei, Fazel
AU - Shahrokhi, Masoud
AU - Azizi, Maryam
AU - Rabczuk, Timon
AU - Shapeev, Alexander V.
AU - Zhuang, Xiaoying
N1 - Funding Information: B.M. and X.Z. 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).F. S. thanks the Persian Gulf University Research Council for support of this study and also appreciates Morteza Torabi Rad for the valuable helps. A.V.S. was also supported by the Russian Science Foundation (Grant No 18-13-00479 ).
PY - 2020/10/15
Y1 - 2020/10/15
N2 - Carbon nitride two-dimensional (2D) materials are among the most attractive class of nanomaterials, with wide range of application prospects. As a continuous progress, most recently, two novel carbon nitride 2D lattices of C3N5 and C3N4 have been successfully experimentally realized. Motivated by these latest accomplishments and also by taking into account the well-known C3N4 triazine-based graphitic carbon nitride structures, we predicted two novel C3N6 and C3N4 counterparts. We then conducted extensive density functional theory simulations to explore the thermal stability, mechanical, electronic and optical properties of these novel nanoporous carbon-nitride nanosheets. According to our results all studied nanosheets are found to exhibit desirable thermal stability and mechanical properties. Non-equilibrium molecular dynamics simulations on the basis of machine learning interatomic potentials predict ultralow thermal conductivities for these novel nanosheets. Electronic structure analyses confirm direct band gap semiconducting electronic character and optical calculations reveal the ability of these novel 2D systems to adsorb visible range of light. Extensive first-principles based results by this study provide a comprehensive vision on the stability, mechanical, electronic and optical responses of C3N4, C3N5 and C3N6 as novel 2D semiconductors and suggest them as promising candidates for the design of advanced nanoelectronics and energy storage/conversion systems.
AB - Carbon nitride two-dimensional (2D) materials are among the most attractive class of nanomaterials, with wide range of application prospects. As a continuous progress, most recently, two novel carbon nitride 2D lattices of C3N5 and C3N4 have been successfully experimentally realized. Motivated by these latest accomplishments and also by taking into account the well-known C3N4 triazine-based graphitic carbon nitride structures, we predicted two novel C3N6 and C3N4 counterparts. We then conducted extensive density functional theory simulations to explore the thermal stability, mechanical, electronic and optical properties of these novel nanoporous carbon-nitride nanosheets. According to our results all studied nanosheets are found to exhibit desirable thermal stability and mechanical properties. Non-equilibrium molecular dynamics simulations on the basis of machine learning interatomic potentials predict ultralow thermal conductivities for these novel nanosheets. Electronic structure analyses confirm direct band gap semiconducting electronic character and optical calculations reveal the ability of these novel 2D systems to adsorb visible range of light. Extensive first-principles based results by this study provide a comprehensive vision on the stability, mechanical, electronic and optical responses of C3N4, C3N5 and C3N6 as novel 2D semiconductors and suggest them as promising candidates for the design of advanced nanoelectronics and energy storage/conversion systems.
KW - 2D materials
KW - Carbon nitride
KW - First-principles modelling
KW - Semiconductors
UR - http://www.scopus.com/inward/record.url?scp=85086642591&partnerID=8YFLogxK
U2 - 10.1016/j.carbon.2020.05.105
DO - 10.1016/j.carbon.2020.05.105
M3 - Article
AN - SCOPUS:85086642591
VL - 167
SP - 40
EP - 50
JO - CARBON
JF - CARBON
SN - 0008-6223
ER -