2D Semiconducting Polymers Based on Aromatic 1,5-Diheterocines with Oxygen and Nitrogen,Advanced Theory and Simulations

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2D Semiconducting Polymers Based on Aromatic 1,5-Diheterocines with Oxygen and Nitrogen
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2023-05-05 , DOI: 10.1002/adts.202200758
Ruslan Kevorkyants ₁

Affiliation

A class of two-dimensional polymers (2DP) based on aromatic oxygen- and nitrogen-containing 1,5-diheterocines is proposed. The diheterocines are interconnected via linkages with multiple bonds (─N═N─, ─C≡C─, ─N═CH─, ─CH═CH─) resulting in 30 polymers with 2D π-conjugated network. According to DFT modeling nine of them are strictly planar species of monoclinic symmetry featuring either direct or indirect electronic transitions with HSE06 energies falling in the range [0.01–1.03] eV. The highest charge carrier velocity and corresponding lowest mass are estimated at 5.79 × 10⁵ m s⁻¹ and 9.45 × 10⁻³ m₀, respectively. In addition to prospective optoelectronic applications, the polymers can be used in separation/filtration technologies. The proof-of-principle of N₂/O₂ separation is presented. Pore sizes of the 2DPs can be varied subject to the size of linkages. This study opens up new avenues for a design of multifunctional 2DPs.

中文翻译：

基于芳香族 1,5-二杂环素与氧和氮的二维半导体聚合物

提出了一类基于芳香族含氧和含氮1,5-二杂环素的二维聚合物(2DP)。二杂环素通过多个键（─N=N─、─C≡C─、─N=CH─、─CH=CH─）相互连接，形成 30 种具有 2D π 共轭网络的聚合物。根据 DFT 建模，其中九种是单斜对称的严格平面物种，具有直接或间接电子跃迁，HSE06 能量落在 [0.01–1.03] eV 范围内。最高载流子速度和相应的最低质量估计为 5.79 × 10 ⁵ ms ^-1和 9.45 × 10 ^-3 m ₀，分别。除了潜在的光电应用之外，这些聚合物还可用于分离/过滤技术。提出了N ₂ /O ₂分离的原理验证。2DP 的孔径可以根据连接的尺寸而变化。这项研究为多功能 2DP 的设计开辟了新途径。

更新日期：2023-05-05

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