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二维无机分子晶体中强分子间相互作用的影响
作者:小柯机器人 发布时间:2021/11/17 15:13:45

华中科技大学翟天佑团队报道了二维无机分子晶体中强分子间相互作用的影响。相关研究成果发表在2021年11月15日出版的国际知名学术期刊《美国化学会杂志》。

二维有机分子晶体中由π–π堆积而产生的强分子间相互作用已被广泛探索,以实现高热稳定性、高载流子迁移率和新颖的物理性质,并已取得显著进展。然而,二维无机分子晶体(2DIMCs)中强烈的分子间相互作用很少被研究,严重限制了分子物理的基础研究和2DIMCs在光电子领域的潜在应用。

该文报道了二维α-P4Se3纳米片中独特的短分子间Se–Se和P–Se接触引起的强分子间相互作用的影响。根据电荷密度分布的理论计算和对热膨胀和塑性-晶体转变的分析,强分子间相互作用的物理图像可以解释为相邻P4Se3分子之间更高的电荷密度,由P4Se3分子有序紧密堆积而成。更重要的是,在分子间强耦合的激励下,首次用量子核隧穿模型计算了α-P4Se3纳米片的面内迁移率,获得了0.4 cm2 V–1 s–1的竞争空穴迁移率。

研究工作为研究二维无机分子晶体中的分子间相互作用提供了新的思路,对推动分子物理和光电子学的发展具有重要意义。

附:英文原文

Title: Effect of Strong Intermolecular Interaction in 2D Inorganic Molecular Crystals

Author: Xin Feng, Xingliang Peng, Baixin Peng, Zexin Li, Wentao Huang, Sijie Yang, Ke Pei, Zongdong Sun, Fuqiang Huang, Huiqiao Li, Zhigang Shuai, Tianyou Zhai

Issue&Volume: November 15, 2021

Abstract: Strong intermolecular interactions in 2D organic molecular crystals arising from π–π stacking have been widely explored to achieve high thermal stability, high carrier mobility, and novel physical properties, which have already produced phenomenal progress. However, strong intermolecular interactions in 2D inorganic molecular crystals (2DIMCs) have rarely been investigated, severely limiting both the fundamental research in molecular physics and the potential applications of 2DIMCs for optoelectronics. Here, the effect of strong intermolecular interactions induced by unique short intermolecular Se–Se and P–Se contacts in 2D α-P4Se3 nanoflakes is reported. On the basis of theoretical calculations of the charge density distribution and an analysis of the thermal expansion and plastic–crystal transition, the physical picture of strong intermolecular interactions can be elucidated as a higher charge density between adjacent P4Se3 molecules, arising from an orderly and close packing of P4Se3 molecules. More importantly, encouraged by the strong intermolecular coupling, the in-plane mobility of α-P4Se3 nanoflakes is first calculated with a quantum nuclear tunneling model, and a competitive hole mobility of 0.4 cm2 V–1 s–1 is obtained. Our work sheds new light on the intermolecular interactions in 2D inorganic molecular crystals and is highly significant for promoting the development of molecular physics and optoelectronics.

DOI: 10.1021/jacs.1c08030

Source: https://pubs.acs.org/doi/10.1021/jacs.1c08030

 

期刊信息

JACS:《美国化学会志》,创刊于1879年。隶属于美国化学会,最新IF:14.612
官方网址:https://pubs.acs.org/journal/jacsat
投稿链接:https://acsparagonplus.acs.org/psweb/loginForm?code=1000