Investigation of the optical and electronic properties of functionalized Ti3C2 Mxene with halid atoms using DFT calculation

Third-order optical nonlinearities of Nb4C3 MXene and its application as an ultra-broadband mode-locker

“…3d shows the calculated refractive index and absorption coefficient of Nb 4 C 3 MXene. The magnitude of the absorption coefficient and linear refractive index of Nb 4 C 3 MXene estimated from the DFT calculation were compared to those of Ti 3 C 2 MXene 55 and Ta 4 C 3 Mxene, 56 respectively. As the linear refractive index of Ti 3 C 2 MXene differs in theoretical prediction from DFT calculation 55 and experimental observation, 57 the linear refractive index of Nb 4 C 3 MXene can be different when it is experimentally measured.…”

“…The magnitude of the absorption coefficient and linear refractive index of Nb 4 C 3 MXene estimated from the DFT calculation were compared to those of Ti 3 C 2 MXene 55 and Ta 4 C 3 Mxene, 56 respectively. As the linear refractive index of Ti 3 C 2 MXene differs in theoretical prediction from DFT calculation 55 and experimental observation, 57 the linear refractive index of Nb 4 C 3 MXene can be different when it is experimentally measured. From the DFT calculations, it was revealed that Nb 4 C 3 MXene exhibited similar electronic and linear optical properties to those of Ti 3 C 2 and Ta 4 C 3 MXene, which have shown large optical nonlinearity and ultrafast pulse generation performance at SWIR wavelengths.…”

Delamination of Chlorine-Terminated MXene Produced Using Molten Salt Etching

“…A metallic blue color was observed for the spray-coated thin film, as opposed to a purple color that is typical for HF-etched MXene. The termination-induced color change of MXene is attributed to the electronic band structure change with Cl termination. , The colloidal solution of MXene can be coated on multiple surfaces, making it a good candidate for various practical applications. − …”

“…The termination-induced color change of MXene is attributed to the electronic band structure change with Cl termination. 37,39 The colloidal solution of MXene can be coated on multiple surfaces, making it a good candidate for various practical applications. 40−42 MXene is known for its hydrophilicity, making it easy to coat on multiple surfaces and giving broader applications such as water deciliation, bioelectronics, electronic ink, wearable electronics, etc.…”

DFT Computational Approach to Interfacial Recombination in MXene-Assisted Perovskite Solar Cells with β-CuSCN HTL

“…For many applications, the superior physical and chemical properties of a new family of two-dimensional (2D) transition metal carbides, nitrides, and carbonitrides called MXenes have recently attracted considerable attention. − MXenes with a general formula of M n +1 X n T x , n = 1, 2, and 3, are currently recognized as emerging 2D materials, − where M is the transition metal atom, X is the carbon and/or nitrogen, and T is the surface termination functional groups (oxygen-, hydroxyl-, and fluorine-containing groups). The MXenes are playing the role in optimizing perovskite solar cells (PSCs) in terms of perovskite composition and charge collection at the electrodes to boost their performance and stability. − The electronic structure of the MXenes, i.e., work function (WF) − and bandgap, can be shaped by proper functionalization. For instance, Ti 3 C 2 T x MXene possesses high electron mobility and excellent metallic conductivity. − Its rich functionalized surface groups enable a range of WF from 1.6 to 6.25 eV through various syntheses and post-treatment techniques .…”