Gas Adsorption Effects on the Electronic Properties of Two-Dimensional Nickel Bis(dithiolene) Complex

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• 作者：Hongmei Liu ; Xiaolong Li ; Li Chen ; Xiaoli Wang ; Hongzhe Pan ; Xiaoming Zhang ; Mingwen Zhao
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：February 25, 2016
• 年：2016
• 卷：120
• 期：7
• 页码：3846-3852
• 全文大小：447K
• ISSN：1932-7455

文摘

Two-dimensional (2D) metal–organic frameworks (MOFs) are functional materials in electronic devices, due to the tunable electronic properties. Here, using first-principles calculations, we demonstrate that the recently synthesized π-conjugated nickel bis(dithiolene) complex with a chemical formula Ni₃C₁₂S₁₂ can be used to detect poisonous gases, such as CO and NO molecules. The adsorptions of CO and NO molecules on 2D Ni₃C₁₂S₁₂ surface lead to a change of electronic structure from semiconducting to metallic, while O₂ cannot. The electronic structure change can be understood from two respects: owing to the strong interaction between Ni atoms and CO or NO molecules, charge transfer from the adsorbed molecules to the nanosheet gives rise to a large upward shift of the Fermi level and the strong orbital hybridization between Ni d orbitals and CO σ or NO π* orbitals provides more electronic states around the Fermi level. These results suggest the potential application of 2D MOFs in sensors and electronic devices.