Enhanced optical absorption of Fe-, Co- and Ni- decorated Ti3C2 MXene: A first-principles investigation
| Autor: | Yazhe Yan, Zhexiang Tang, Yan Xu, Xiao Wang, Heng Luo, Shengxiang Huang, Chen Li, Lianwen Deng |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Infrared 02 engineering and technology Electronic structure Photoelectric effect 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials Nanomaterials Chemical physics Specific surface area Surface modification 0210 nano-technology Absorption (electromagnetic radiation) Electronic band structure |
| Zdroj: | Physica E: Low-dimensional Systems and Nanostructures. 127:114565 |
| ISSN: | 1386-9477 |
| Popis: | Surface functionalization on novel transition metal carbides Ti3C2 MXene has been demonstrated to be effective strategy to broaden potential application. Herein, the effect of surface decoration of transition magnetic metals (Fe-, Co-, Ni-) on the electronic structure and optical properties of Ti3C2 MXene is studied using first principle calculations. Energy band structures and corresponding density of electronic states investigations have shown that interlamellar spacing between Ti-layer and C-layer, as well as specific surface area, is inclined to expand after surface decoration. Besides, obvious peaks of d orbit have been observed, and demonstrated to play a dominant role in electronic states in Fe-, Co-, Ni–Ti3C2 composite. More importantly, surface decoration of transition magnetic metal Fe-, Co-, and Ni-could greatly promote optical absorption coefficient of Ti3C2 nanomaterials, covering ultraviolet region, visible region and infrared region. The increment rate reaches 50% within visible and ultraviolet region for Ni–Ti3C2 composite, while the increment rate of Fe-substituted Ti3C2 exhibits even greater than 100%. The remarkable enhanced optical absorbing properties over wide spectral region may be associated with interlamellar space expansion accompanied with more active sites and increased electronic mobility. All these findings are considered to broaden practical application of low-dimensional Ti3C2 nanomaterial towards photoelectric devices. |
| Databáze: | OpenAIRE |
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