Enhanced Optical Absorption Of Fe-, Co- And Ni- Decorated Ti3c2 Mxene: A First-Principles Investigation

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-Ti(3)C(2 )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.