Details
| Original language | English |
|---|---|
| Pages (from-to) | 51-61 |
| Number of pages | 11 |
| Journal | CARBON |
| Volume | 167 |
| Early online date | 6 Jun 2020 |
| Publication status | Published - 15 Oct 2020 |
Abstract
Most recently, F-diamane monolayer was experimentally realized by the fluorination of bilayer graphene. In this work we elaborately explore the electronic and thermal conductivity responses of diamane lattices with homo or hetero functional groups, including: non-Janus C2H, C2F and C2Cl diamane and Janus counterparts of C4HF, C4HCl and C4FCl. Noticeably, C2H, C2F, C2Cl, C4HF, C4HCl and C4FCl diamanes are found to show electronic diverse band gaps of, 3.86, 5.68, 2.42, 4.17, 0.86, and 2.05 eV, on the basis of HSE06 method estimations. The thermal conductivity of diamane nanosheets was acquired using the full iterative solutions of the Boltzmann transport equation, with substantially accelerated calculations by employing machine-learning interatomic potentials in obtaining the anharmonic force constants. According to our results, the room temperature lattice thermal conductivity of graphene and C2H, C2F, C2Cl, C4HF, C4HCl and C4FCl diamane monolayers are estimated to be 3636, 1145, 377, 146, 454, 244 and 196 W/mK, respectively. The underlying mechanisms resulting in significant effects of functional groups on the thermal conductivity of diamane nanosheets were thoroughly explored. Our results highlight the substantial role of functional groups on the electronic and thermal conduction responses of diamane nanosheets.
Keywords
- 2D materials, Diamane, Machine learning, Semiconductors, Thermal conductivity
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. 51-61.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - High thermal conductivity in semiconducting Janus and non-Janus diamanes
AU - Raeisi, Mostafa
AU - Mortazavi, Bohayra
AU - Podryabinkin, Evgeny V.
AU - Shojaei, Fazel
AU - Zhuang, Xiaoying
AU - Shapeev, Alexander V.
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 ). E.V.P. and A.V.S. were supported by the Russian Science Foundation (Grant No 18-13-00479 ). F. S. thanks the Persian Gulf University Research Council for support of this study.
PY - 2020/10/15
Y1 - 2020/10/15
N2 - Most recently, F-diamane monolayer was experimentally realized by the fluorination of bilayer graphene. In this work we elaborately explore the electronic and thermal conductivity responses of diamane lattices with homo or hetero functional groups, including: non-Janus C2H, C2F and C2Cl diamane and Janus counterparts of C4HF, C4HCl and C4FCl. Noticeably, C2H, C2F, C2Cl, C4HF, C4HCl and C4FCl diamanes are found to show electronic diverse band gaps of, 3.86, 5.68, 2.42, 4.17, 0.86, and 2.05 eV, on the basis of HSE06 method estimations. The thermal conductivity of diamane nanosheets was acquired using the full iterative solutions of the Boltzmann transport equation, with substantially accelerated calculations by employing machine-learning interatomic potentials in obtaining the anharmonic force constants. According to our results, the room temperature lattice thermal conductivity of graphene and C2H, C2F, C2Cl, C4HF, C4HCl and C4FCl diamane monolayers are estimated to be 3636, 1145, 377, 146, 454, 244 and 196 W/mK, respectively. The underlying mechanisms resulting in significant effects of functional groups on the thermal conductivity of diamane nanosheets were thoroughly explored. Our results highlight the substantial role of functional groups on the electronic and thermal conduction responses of diamane nanosheets.
AB - Most recently, F-diamane monolayer was experimentally realized by the fluorination of bilayer graphene. In this work we elaborately explore the electronic and thermal conductivity responses of diamane lattices with homo or hetero functional groups, including: non-Janus C2H, C2F and C2Cl diamane and Janus counterparts of C4HF, C4HCl and C4FCl. Noticeably, C2H, C2F, C2Cl, C4HF, C4HCl and C4FCl diamanes are found to show electronic diverse band gaps of, 3.86, 5.68, 2.42, 4.17, 0.86, and 2.05 eV, on the basis of HSE06 method estimations. The thermal conductivity of diamane nanosheets was acquired using the full iterative solutions of the Boltzmann transport equation, with substantially accelerated calculations by employing machine-learning interatomic potentials in obtaining the anharmonic force constants. According to our results, the room temperature lattice thermal conductivity of graphene and C2H, C2F, C2Cl, C4HF, C4HCl and C4FCl diamane monolayers are estimated to be 3636, 1145, 377, 146, 454, 244 and 196 W/mK, respectively. The underlying mechanisms resulting in significant effects of functional groups on the thermal conductivity of diamane nanosheets were thoroughly explored. Our results highlight the substantial role of functional groups on the electronic and thermal conduction responses of diamane nanosheets.
KW - 2D materials
KW - Diamane
KW - Machine learning
KW - Semiconductors
KW - Thermal conductivity
UR - http://www.scopus.com/inward/record.url?scp=85086633016&partnerID=8YFLogxK
U2 - 10.1016/j.carbon.2020.06.007
DO - 10.1016/j.carbon.2020.06.007
M3 - Article
AN - SCOPUS:85086633016
VL - 167
SP - 51
EP - 61
JO - CARBON
JF - CARBON
SN - 0008-6223
ER -