Structural, Electronic, and Mechanical Properties of 2D Oxidized Diamond (100) Nanofilms,Advanced Theory and Simulations

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Structural, Electronic, and Mechanical Properties of 2D Oxidized Diamond (100) Nanofilms
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2021-09-04 , DOI: 10.1002/adts.202100165
Yaning N. Liu ₁ , Mengmeng M. Gong ₁ , Suna N. Jia ₁ , Nan Gao _{1,

2} , Hongdong D. Li _{1,

2}

Affiliation

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 first-principles calculation. The phonon dispersion curves and ab-initio molecular dynamics results prove the dynamical and thermal stabilities of the structures at n ≥ 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 parity-dependent oscillatory phenomenon and increase with increasing film thickness. This work provides new ideas for fabricating 2D diamond-based nanodevices (i.e., optoelectrical semiconductor devices, micro- and nano-electro-mechanical systems) with high performances applied in practical fields.

中文翻译：

2D 氧化金刚石 (100) 纳米膜的结构、电子和机械性能

在这项工作中，通过第一性原理计算研究了表面氧功能化作为层数 ( n )函数的二维原子级厚金刚石 (100) 纳米膜的结构、电子和机械性能。声子色散曲线和 ab-initio 分子动力学结果证明了结构在n ≥ 6 时的动力学和热稳定性。氧化金刚石纳米膜的带隙与层数无关，归因于表面原子对导带的主要贡献和费米能量附近的价带。具有n的 Perdew-Burke-Ernzerhof (PBE) 计算从6到22表明在最外侧具有醚基团（一侧为醚基团，另一侧为氢官能团）的纳米膜的带隙在1.308-1.838 eV（1.803-1.884 eV）范围内。最外侧具有甲氧基丙酮基团（一侧为甲氧基丙酮基团，另一侧为氢官能团）的纳米膜的带隙值位于 3.078-3.329 eV（3.135-3.302 eV）区域，并且价带和传导平坦费米能量附近的能带使直接带隙和间接带隙之间的转换变得容易。计算出的纳米薄膜的弹性常数和声速具有显着依赖于奇偶校验的振荡现象，并且随着薄膜厚度的增加而增加。这项工作为制造基于金刚石的二维纳米器件（即，

更新日期：2021-10-04

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