设计二维氟化钼碳MXene的带隙和光学性质

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials Pub Date : 2022-08-16 DOI:10.1107/S2052520622007387

Doan Thi Kieu Anh, Luong Viet Mui, P. H. Minh, N. T. Binh, M. Cadatal-Raduban

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摘要

利用第一性原理密度泛函理论，研究了二维过渡金属碳化物MXene单层和多层氟化碳钼(Mo2CF2)纳米片的电子和光学性质。其独特的光学特性以及控制其电子和光学特性的能力增强了2D Mo2CF2在电子和储能领域的各种应用潜力。

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Engineering the band gap and optical properties of a two-dimensional molybdenum carbon fluoride MXene

Using first-principles density functional theory, the electronic and optical properties of monolayer and multilayer nanosheets of molybdenum carbon fluoride (Mo2CF2), a two-dimensional (2D) transition-metal carbide MXene, were investigated. The unique behavior of its optical properties along with the ability to control its electronic and optical properties enhances the potential of 2D Mo2CF2 for various applications in the fields of electronics and energy storage.

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Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

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