High thermal conductivity in semiconducting Janus and non-Janus diamanes

verfasst von
Mostafa Raeisi, Bohayra Mortazavi, Evgeny V. Podryabinkin, Fazel Shojaei, Xiaoying Zhuang, Alexander V. Shapeev
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.

Organisationseinheit(en)
Institut für Photonik
PhoenixD: Simulation, Fabrikation und Anwendung optischer Systeme
Externe Organisation(en)
Imam Khomeini International University
Skolkovo Institute of Science and Technology
Persian Gulf University
Typ
Artikel
Journal
CARBON
Band
167
Seiten
51-61
Anzahl der Seiten
11
ISSN
0008-6223
Publikationsdatum
15.10.2020
Publikationsstatus
Veröffentlicht
Peer-reviewed
Ja
ASJC Scopus Sachgebiete
Chemie (insg.), Werkstoffwissenschaften (insg.)
Elektronische Version(en)
https://doi.org/10.1016/j.carbon.2020.06.007 (Zugang: Geschlossen)