Nanostructure engineering of two-dimensional diamonds toward high thermal conductivity and approaching zero Poisson's ratio. Issue 25 (15th June 2022)

• Record Type: Journal Article
• Authors: Hu, Yanxiao; Li, Ding; Feng, Chunbao; Li, Shichang; Chen, Bole; Li, Dengfeng; Zhang, Gang
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 25(2022)
• Page Start: 15340
• Page End: 15348
• Publication Date: 2022-06-15
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp01745h
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Three types of rectangular diamanes are achieved from bi-layer graphene through complete surface passivation within the minimum orthogonal primitive cell, and their outstanding thermal transport and mechanical properties are also revealed. Abstract : Two-dimensional diamond, also called diamane, has attracted great research attention for its novel physical properties and potential applications in nanoelectronics, ultrasensitive resonators and thermal management. Compared with the hexagonal diamane, the physical properties of the rectangular diamane are less explored. In this work, using first-principles calculations, we conducted a comprehensive study on the electronic, phononic, thermal and mechanical properties of three types of rectangular diamanes. We found that rectangular diamanes possess a high Debye temperature (722–788 K) and a strong in-plane Young's modulus (405.9–575.9 N m −1 ). We further show close to zero Poisson's ratio in the rectangular Pmma diamane. Moreover, based on the phonon Boltzmann transport equation, high room temperature lattice thermal conductivity (910–1807 W m −1 K −1 ) and strong configuration and orientation dependence are demonstrated. Phonon group velocity, relaxation time and characteristic square velocity are explored and it is demonstrated that phonon harmonic behavior is responsible for the remarkable configuration dependent thermal conductivity in rectangular diamanes. The present work underscores the use of nanostructure engineering to manipulate thermal conductivity of 2D diamond, which provides opportunities for developing effective thermal channeling devices.