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Cubic Nanogrids for Counterbalance Contradiction among Reorganization Energy, Strain Energy, and Wide Bandgap

文献类型： 外文期刊

作者： Wang, Yongxia 1 ; Fu, Mingyang 1 ; Zhang, Xiaofei 3 ; Jin, Dong 1 ; Zhu, Shiyuan 1 ; Wang, Yucong 1 ; Wu, Zhenyu 5 ; Bao, Jianmin 5 ; Cheng, Xiaogang 4 ; Yang, Lei 1 ; Xie, Linghai 1 ;

作者机构： 1.Nanjing Univ Posts & Telecommun, Ctr Mol Syst & Organ Devices CMSOD, Key Lab Organ Elect & Informat Displays, Nanjing 210023, Peoples R China

2.Nanjing Univ Posts & Telecommun, Inst Adv Mat IAM, Nanjing 210023, Peoples R China

3.Heilongjiang Acad Agr Sci, Inst Agr Remote Sensing & Informat, Harbin 150086, Peoples R China

4.Nanjing Univ Posts & Telecommun, Sch Commun & Informat Engn, Nanjing 210023, Peoples R China

5.Nanjing Univ Posts & Telecommun, Sch Internet Things, Nanjing 210023, Peoples R China

期刊名称：JOURNAL OF PHYSICAL CHEMISTRY LETTERS （ 影响因子：6.888； 五年影响因子：7.301 ）

ISSN： 1948-7185

年卷期：

页码：

收录情况： SCI

摘要： Molecular cross-scale gridization and polygridization of organic pi-backbones make it possible to install 0/1/2/3-dimensional organic wide-bandgap semiconductors (OWBGSs) with potentially ZnO-like fascinating multifunctionality such as optoelectronic and piezoelectronic features. However, gridization effects are limited to uncover, because the establishment of gridochemistry still requires a long time, which offers a chance to understand the effects with a theoretical method, together with data statistics and machine learning. Herein, we demonstrate a state-of-the-art 3D cubic nanogridon with a size of similar to 2 x 2 x 1.5 nm(3) to examine its multigridization of pi-segments on the bandgap, molecular strain energy (MSE), as well as reorganization energy (ROE). A cubic gridon (CG) consists of a four-armed bifluorene skeleton and a thiophene-containing fused arene plane with the Csp(3) spiro-linkage, which can be deinstalled into face-on or edge-on monogrids. As a result, multigridization does not significantly reduce bandgaps (E-g >= 4.03 eV), while the MSE increases gradually from 4.72 to 23.83 kcal/mol. Very importantly, the ROE of a CG exhibits an extreme reduction down to similar to 28 meV (lambda(+)) that is near the thermal fluctuation energy (similar to 26 meV). Our multigridization results break through the limitation of the basic positively proportional relationship between reorganization energies and bandgaps in organic semiconductors. Furthermore, multigridization makes it possible to keep the ROE small under the condition of a high MSE in OWBGS that will guide the cross-scale design of multifunctional OWBGSs with both inorganics' optoelectronic performance and organics' mechanical flexibility.

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