Structural, Electronic, and Mechanical Properties of 2D Oxidized Diamond (100) Nanofilms
At a Glance
Section titled âAt a Glanceâ| Metadata | Details |
|---|---|
| Publication Date | 2021-09-04 |
| Journal | Advanced Theory and Simulations |
| Authors | Yaning Liu, Mengmeng Gong, Suna Jia, Nan Gao, Hongdong Li |
| Institutions | Jilin University, Shenzhen University |
| Citations | 3 |
Abstract
Section titled âAbstractâAbstract In this work, the structural, electronic, and mechanical properties of 2D atomically thick diamond (100) nanofilms with surface oxygen functionalization as a function of layer number ( n ) are investigated by firstâprinciples calculation. The phonon dispersion curves and abâinitio molecular dynamics results prove the dynamical and thermal stabilities of the structures at n â„ 6. The bandgaps of oxidized diamond nanofilms are independent of the layer number, attributed to the main contribution of surface atoms to conductance bands and valence bands near the Fermi energy. The Perdew-Burke-Ernzerhof (PBE) calculations with n from 6 to 22 show that the bandgaps of nanofilms with ether groups on both outmost sides (ether groups on one side and hydrogen functional groups on the other side) are in the region of 1.308-1.838 eV (1.803-1.884 eV). The bandgap values of nanofilms with methoxyacetone groups on both outmost sides (methoxyacetone groups on one side and hydrogen functional groups on the other side) localized in the region of 3.078-3.329 eV (3.135-3.302 eV), and the flat valence bands and conduction bands near the Fermi energy make the easy transition between direct to indirect bandgaps. The calculated elastic constants and acoustic velocities of nanofilms have a significantly parityâdependent oscillatory phenomenon and increase with increasing film thickness. This work provides new ideas for fabricating 2D diamondâbased nanodevices (i.e., optoelectrical semiconductor devices, microâ and nanoâelectroâmechanical systems) with high performances applied in practical fields.