Biaxial stress and functional groups (T = O, F, and Cl) tuning the structural, mechanical, and electronic properties of monolayer molybdenum carbide

Abstract

This work reports the ab initio study of the crystal energetics, electronic properties, mechanical properties, and the impacts of strain on electronic properties of Mo2CT2 (T = O, F, and Cl).

Recent advances in MXenes: beyond Ti-only systems

“…93 The biaxial strain and surface functional groups can tune the properties of the M 2 C MXene. 94 O-terminated Zr 3 C 2 presented a mechanical strength of 392.9 GPa. 28 With higher binding energy, the Zr 3 C 2 T x MXene exhibited better structural stability than Ti 3 C 2 T x .…”

“…93 The electronic properties of Mo 2 C MXene can be further altered by modulating its phase, biaxial strain, and surface functionalities. 94 The O terminations were preferred on 2H-MoC 2 , making it a topological insulator. In contrast, the Cl atoms preferred to be terminated on 1T-MoC 2 , which changed from semi-conducting to metallic upon increasing the strain beyond 5%.…”

Exploring efficient hydrogen evolution electrocatalysts of nonmetal atom doped Mo2CO2 MXenes by first-principles screening

“…46,47 Studies have shown that O terminations are more likely to form and are more stable compared to other surface functional groups. 29,41 Here, we only focus on 2D Mo 2 CO 2 MXenes (Mo 2 C terminated with O*) as the research objective in the following discussion, and the top- and side-views are shown in Fig. 1a and b, respectively.…”

“…It is reported that Mo 2 C completely terminated with O* is more stabilized compared with other surface functional groups. 29,41 Therefore, we will focus on the Mo 2 CO 2 (Mo 2 C with O* termination) as the research objective in our discussion of HER catalytic properties. To evaluate the HER catalytic activities of 2D NM-Mo 2 CO 2 MXenes, we calculated the change of Gibbs free energies for hydrogen adsorption (Δ G H* ), which is computed byΔ G H* = Δ E H* + Δ E ZPE − T Δ S H where Δ E H* is the hydrogen adsorption energy.…”

Hydrogen-induced phase stability and phonon mediated-superconductivity in two-dimensional van der Waals Ti2C MXene monolayer

“…4,5 A recent study detailed that the functionalized 2H-MoC 2 T 2 is more stable than T = O and F, but the opposite is true when T = Cl. 6 Zhang and Dong revealed that 1T-Mo 2 C is crucial in determining functional groups, particularly from bromine (Br) absorption. 7 It was shown that 1T-Mo 2 CBr 2 is a significant superconductor with a T c of 13 K. Furthermore, the equivalent theoretical study predicted that 2H-Mo 2 CH 2 8 is also processed with a T c as high as that of 1T-Mo 2 CBr 2 .…”