Structural and electronic properties of two- dimensional atomically thick (100) diamond nanofilms by first-principles calculations

Sun Zhaolong; Qiu Dongchao; Gao Nan; Li Hongdong

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Structural and electronic properties of two- dimensional atomically thick (100) diamond nanofilms by first-principles calculations

机译：通过第一性原理计算二维原子厚（100）金刚石纳米膜的结构和电子性质

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In this work, the structural and electronic properties of two-dimensional (2D) atomically thick (100) diamond nanofilms are investigated by first-principles calculations. The results of phonon dispersion curves and ab initio molecular dynamics simulations indicate that the nanofilms are dynamically and thermally stable with three types of reconstructed surfaces (named 5-MR, 5-7-MR, and 5/5-7-MR). The bandgaps (E-g) of the nanofilms with 5-MR and 5-7-MR patterns are in regions of 1.02-1.40eV and 0.32-0.55eV, respectively, and an oscillatory phenomenon of E-g appears related to parity of the layer number. The nanofilms with the 5/5-7-MR pattern show a metallic feature. The variations in E-g are determined by surface states with different configurations. These novel diamond-based structures may be useful for applications such as 2D semiconductors in diamond-based electronic devices.

机译：在这项工作中，通过第一性原理计算研究了二维（2D）原子厚（100）金刚石纳米膜的结构和电子性能。声子扩散曲线和从头算分子动力学模拟的结果表明，纳米膜在三种类型的重构表面（命名为5-MR，5-7-MR和5 / 5-7-MR）上具有动态和热稳定性。具有5-MR和5-7-MR图案的纳米膜的带隙（E-g）分别在1.02-1.40eV和0.32-0.55eV的区域中，并且E-g的振荡现象出现与层数的奇偶性有关。具有5 / 5-7-MR图案的纳米膜显示出金属特征。 E-g的变化由具有不同构型的表面状态决定。这些新颖的基于金刚石的结构可用于诸如基于金刚石的电子设备中的2D半导体的应用。

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《Journal of Applied Physics》 |2019年第21期|215301.1-215301.8|共8页
作者
Sun Zhaolong; Qiu Dongchao; Gao Nan; Li Hongdong;
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作者单位

Jilin Univ, Coll Phys, State Key Lab Superhard Mat, Changchun 130012, Jilin, Peoples R China;

Jilin Univ, Coll Phys, State Key Lab Superhard Mat, Changchun 130012, Jilin, Peoples R China;

Jilin Univ, Coll Phys, State Key Lab Superhard Mat, Changchun 130012, Jilin, Peoples R China;

Jilin Univ, Coll Phys, State Key Lab Superhard Mat, Changchun 130012, Jilin, Peoples R China;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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正文语种 eng
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1. Structural and electronic properties of two- dimensional atomically thick (100) diamond nanofilms by first-principles calculations [J] . Sun Zhaolong, Qiu Dongchao, Gao Nan, Journal of Applied Physics . 2019,第21期

机译：通过第一原理计算的二维原子厚（100）金刚石纳米丝的结构和电子性质
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3. Modulated band structures of two-dimensional atomically thick (100) diamond nanofilms with surface functionalization [J] . Sun Zhaolong, Zhang Chunling, Qiu Dongchao, Diamond and Related Materials . 2020,第期

机译：具有表面官能化的二维原子厚（100）金刚石纳米丝的调制带结构
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机译：（100）金刚石表面的原子相互作用以及表面和界面的影响会改变电子传输性能。
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Structural and electronic properties of two- dimensional atomically thick (100) diamond nanofilms by first-principles calculations

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