High thermal conductivity in semiconducting Janus and non-Janus diamanes

TL;DR

This study investigates the electronic and thermal conductivity properties of various functionalized diamane monolayers, revealing how different groups significantly influence their conductive behaviors and thermal performance.

Contribution

It provides a comprehensive analysis of how homo and hetero functional groups affect the electronic band gaps and thermal conductivities of diamane monolayers using advanced computational methods.

Findings

C2H, C2F, C2Cl, C4HF, C4HCl, C4FCl diamanes have diverse band gaps.

Thermal conductivities vary significantly among diamanes, with graphene reaching 3636 W/mK.

Functional groups substantially influence the electronic and thermal responses of diamane nanosheets.

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.