Ab-initio study of electronic and magnetic properties of Co-doped Mo2C monolayer

S-Functionalized Mo2C Monolayer as a Novel Electrode Material in Li-Ion Batteries

“…The structure of MXene is like a hexagonal cell in which X (C or N) layered atoms are sandwiched between two M-type (transition metal) layered atoms. − MXenes exhibit exceptional storage capacity due to their multilayered adsorption capability of alkali ions, resulting in high cycling rates with good gravimetric/volumetric capacities. These 2D materials offer excellent electronic conduction properties and easy diffusion of alkali ions (Li, Na, etc) that draw a special interest toward energy storage applications for LIBs, Na-ion batteries (NIBs), and electrochemical capacitors. ,, The specific gravimetric capacity greatly depends upon the formula weight of the material as well as on its ion storage capability. − With the change in MXenes’ elemental composition or their surface terminations, the electrochemical properties like storage capacity, intercalation voltage, and diffusion barrier of these materials can be tuned, which show their potential applications for storage devices. − The 2D-Mo 2 C belongs to MXenes family and has very advantageous applications due to their good mechanical, electronic, electrochemical, superconducting and thermoelectric properties. − The high specific conductance of Mo 2 C yields high electronic conductivity and electrochemical inactivity which signify its ability for energy storage devices. These properties of Mo 2 C material make it a good candidate for electrode material of rechargeable batteries. , …”

Element‐Doped Mxenes: Mechanism, Synthesis, and Applications

“…[ 222,223 ] When studying the relationship between the position of M in MXene and structural stability, a method of annealing MXene at moderate temperature to improve the order degree of M distribution in MXene by using DFT and Monte Carlo simulation was proposed (Figure 10c,d). [ 206 ] At the same time, the mechanical properties [ 224,225 ] and magnetic properties [ 226 ] of MXene have also been predicted and verified successively by researchers.…”

Hetero‐MXenes: Theory, Synthesis, and Emerging Applications

“…Owing to the simple atomic structure, the intrinsic properties of hetero‐M M 2 C have been extensively predicted, including electronic, structural, and magnetic properties. As summarized in Table 1, most of the hetero‐M M 2 C compounds are calculated by replacing a part of the M atoms with transition metals, such as Ti/V/Cr/Mn‐doped Sc 2 CT 2 , [ 123 ] V/Sc‐doped Ti 2 C, [ 124,125,134 ] and Co‐doped Mo 2 C. [ 133 ] As revealed by Li et al., increased lattice parameters and decreased layer thickness are observed in Sc‐doped Ti 2 C. [ 125 ] V substitutions could further enhance the mechanical properties of Ti 2 C and a maximum elastic strength of 425 GPa is obtained in (Ti 0.25 V 0.75 ) 2 CO 2 , which is about 3‐folds higher than that of Sc‐doped (Ti 0.125 Sc 0.875 ) 2 CO 2 . In addition, the doping by V atoms endows Ti 2 C magnetic feature where the magnetic moments of 2.61 and 1.52 μB per cell are determined for (Ti 0.5 V 0.5 ) 2 CO 2 and (Ti 0.375 V 0.625 ) 2 CO 2 , respectively.…”

“…Similar results are obtained in Co‐doped Mo 2 C for which the total magnetic moment increases from 1.2 to 2.03 μB as the Co content increases from 3% to 8%, whereas the pristine Mo 2 C is calculated to be nonmagnetic. [ 133 ] The magnetic and electronic properties of Sc/V/Zr‐doped Ti 4 N 3 were revealed by Zhou et al., where the magnetism is significantly enhanced and high spin polarizability is remained. [ 106 ] As revealed in that work, the structural stability and large magnetism of M‐doped Ti 4 N 3 can be ascribed to the direct magnetic exchange between the doping element and Ti atoms.…”