Nanostructure engineering of two-dimensional diamonds toward high thermal conductivity and approaching zero Poisson's ratio

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.