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.

新型过渡金属碳化物Ti ₃ C ₂ MXene的表面官能化已被证明是扩大潜在应用的有效策略。在本文中，使用第一性原理计算研究了过渡磁性金属（Fe-，Co-，Ni-）的表面装饰对Ti ₃ C ₂ MXene的电子结构和光学性能的影响。能带结构和相应的电子态密度研究表明，Ti层和C层之间的层间间距以及比表面积在表面装饰后倾向于扩大。此外，观察到明显的d轨道峰值，并证明在Fe-，Co-，Ni-Ti _3的电子态中起主导作用。C ₂复合。更重要的是，过渡磁性金属Fe，Co和Ni的表面装饰可以大大提高Ti ₃ C ₂纳米材料的光吸收系数，覆盖紫外区，可见区和红外区。Ni-Ti ₃ C ₂复合材料在可见光和紫外光范围内的增加率达到50％，而铁取代的Ti ₃ C _2的增加率展示率甚至超过100％。在宽光谱范围内显着增强的光吸收特性可能与层间空间扩展有关，伴随着更多的活性位点和更高的电子迁移率。所有这些发现被认为是拓宽了低维Ti ₃ C ₂纳米材料在光电器件中的实际应用。