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)