Details
| Original language | English |
|---|---|
| Article number | 147035 |
| Journal | Applied surface science |
| Volume | 528 |
| Early online date | 24 Jun 2020 |
| Publication status | Published - 30 Oct 2020 |
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.
Keywords
- 2D materials, Diamane, Electronic properties, Functionalization, Mechanical
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Physics and Astronomy(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- General Physics and Astronomy
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Materials Science(all)
- Surfaces, Coatings and Films
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In: Applied surface science, Vol. 528, 147035, 30.10.2020.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - First-principles investigation of mechanical, electronic and optical properties of H-, F- and Cl-diamane
AU - Mortazavi, Bohayra
AU - Shojaei, Fazel
AU - Javvaji, Brahmanandam
AU - Azizi, Maryam
AU - Zhan, Haifei
AU - Rabczuk, Timon
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.
PY - 2020/10/30
Y1 - 2020/10/30
N2 - 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.
AB - 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.
KW - 2D materials
KW - Diamane
KW - Electronic properties
KW - Functionalization
KW - Mechanical
UR - http://www.scopus.com/inward/record.url?scp=85086993845&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2020.147035
DO - 10.1016/j.apsusc.2020.147035
M3 - Article
AN - SCOPUS:85086993845
VL - 528
JO - Applied surface science
JF - Applied surface science
SN - 0169-4332
M1 - 147035
ER -