| Cite this article as: Liu Jin-Bao,Jiewen NaiBi,Cui En-Hao,Yao Xiao-Long. First-principles study on electronic properties and strain regulation effects of m-DABDT metal-organic frameworks [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 026001 (in Chinese) |
| First-principles study on electronic properties and strain regulation effects of m-DABDT metal-organic frameworks |
| Hits 288 Download times 262 Received:April 29, 2023 Revised:May 19, 2023 |
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| DOI
10.19855/j.1000-0364.2025.026001 |
| Key Words
metal-organic frameworks electronic properties strain regulation metal center first principles |
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| Abstract
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| Metal-organic Frameworks (MOFs) have the structural characteristics of low density, high porosity and fully exposed active sites, and thus possessing broad application prospects in the fields of photoelectric detection, molecular recognition/separation and catalysis. Reasonable selection of metal center is an effective strategy for the design and property modulation of novel MOF materials. The electronic properties of one-dimensional (1D) chain-type MOFs m- 2,5-diamino-1,4-benzenedithiol (DABDT) (m=Fe, Co, Ni, Cu, Zn) with five different metal centers have been investigated using a first-principles calculation method based on density functional theory (DFT). The results show that the band gaps calculated by HSE06 hybrid functional considering spin polarization are in good agreement with the experimental values. As the occupation number of metal center’s d orbital increasing, the band structure presents a direct-indirect-direct band gap transition process. When the metal centers are Ni and Zn, the direct-indirect band gap transition is induced by strain, and the band gap changes monotonically. Meanwhile, the electron’s mobilities of m-DABDT are larger than their hole’s mobilities. When the metal center is Fe, m-DABDT maintains a direct band gap and the band gap changes non-monotonically under the applied strain. Besides, the hole’s mobility is greater than the electron’s mobility. These results reveal the regulation mechanism of the electronic properties of m-DABDT MOFs and provide theoretical guidance for the design of optoelectronic devices. |
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