具有高能量密度和机械强度的新型二维二维CN2纳米结构,Physical Chemistry Chemical Physics

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具有高能量密度和机械强度的新型二维二维CN2纳米结构
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2021-1-27 , DOI: 10.1039/d0cp06509a
Qun Wei _{1,

2,

3,

4} , Ying Yang _{5,

6,

7,

8,

9} , Alexander Gavrilov _{5,

6,

7,

8} , Xihong Peng _{5,

6,

7,

8}

Affiliation

使用从头算分子动力学（AIMD）和密度泛函理论计算，预测了新的二维CN ₂结构的存在。它由四边形和六边形环组成，它们的C–N和N–N键排列在屈曲平面内，与四面体碳同素异形体同构。它的声子谱和AIMD表明它是热力学和动力学稳定的。该纳米片的N浓度很高，并且包含N–N个单键，其能量密度为6.3 kJ g ^-1，表明其作为高能量密度材料的潜在应用。它具有奇特的机械性能，具有负的泊松比和各向异性的杨氏模量。锯齿形方向的模量预计为340 N m ^-1，比h-BN和五-CN ₂薄板坚硬，与石墨烯相当。它的理想强度28.8 N m ^-1优于五石墨烯。该材料在锯齿形（扶手椅）方向施加最高10％（13％）的单轴应变或施加最高5％的双轴应变时，可保持声子稳定性。它具有4.57 eV的较宽的间接HSE带隙，可通过应变在3.37–4.57 eV之间调节。还研究了双层结构。这种独特的性质可以促进其作为高能量密度材料以及在纳米力学和电子学中的潜在应用。

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A new 2D auxetic CN2 nanostructure with high energy density and mechanical strength

The existence of a new two dimensional CN₂ structure was predicted using ab initio molecular dynamics (AIMD) and density-functional theory calculations. It consists of tetragonal and hexagonal rings with C–N and N–N bonds arranged in a buckling plane, isostructural to the tetrahex-carbon allotrope. It is thermodynamically and kinetically stable suggested by its phonon spectrum and AIMD. This nanosheet has a high concentration of N and contains N–N single bonds with an energy density of 6.3 kJ g⁻¹, indicating its potential applications as a high energy density material. It possesses exotic mechanical properties with a negative Poisson's ratio and an anisotropic Young's modulus. The modulus in the zigzag direction is predicted to be 340 N m⁻¹, stiffer than those of h-BN and penta-CN₂ sheets and comparable to that of graphene. Its ideal strength of 28.8 N m⁻¹ outperforms that of penta-graphene. The material maintains phonon stability upon the application of uniaxial strain up to 10% (13%) in the zigzag (armchair) direction or biaxial strain up to 5%. It possesses a wide indirect HSE band gap of 4.57 eV, which is tunable between 3.37–4.57 eV through strain. Double-layered structures are also explored. Such unique properties may facilitate its potential applications as a high energy density material and in nanomechanics and electronics.

更新日期：2021-02-16

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