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Mechanical and electronic properties of 2D-phthalocyanines under external strain

机译：外部应变下2D酞菁的机械和电子性能

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摘要

We present our study on the mechanical and electronic properties of two-dimensional phthalocyanines (2D-Pc) under external strain using first principles and p(z)-orbital tight-binding model calculations. The Poisson's ratio and in-plane stiffness calculated in the harmonic elastic strain range are found to be 0.43 and 73.41 J m(-2), indicating that 2D-Pc is much softer than graphene. The 2D-Pc can bear the same critical uniform strain as pristine graphene, which reduces the hopping integrals of p-electrons and narrows the width of the bands near the Fermi level. Consequently, the band gap and effective masses of carriers undergo ascending trends as the strain increases. The present study provides meaningful insight into the strain induced variation of electronic transport performance in 2D-Pc and other 2D tetrapyrrole macrocyles.
机译：我们使用第一原理和p（z）-轨道紧密结合模型计算，对在外部应变下的二维酞菁（2D-Pc）的机械和电子性能进行了研究。发现在谐波弹性应变范围内计算出的泊松比和面内刚度分别为0.43和73.41 J m（-2），表明2D-Pc比石墨烯软得多。 2D-Pc可以承受与原始石墨烯相同的临界均匀应变，从而降低了p电子的跳跃积分并缩小了费米能级附近的能带宽度。因此，随着应变的增加，带隙和载流子的有效质量呈上升趋势。本研究为2D-Pc和其他2D四吡咯大环中的应变诱导的电子传输性能变化提供了有意义的见解。

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