MXene is one of the most interesting two-dimensional (2D) materials that have been
discovered. With more than 70% of publication-related studies, titanium-based MXene (Ti …

To realize sustainable development, more and more countries forwarded carbon neutrality
goal. Accordingly, improving the utilization efficiency of traditional fossil fuel is an effective …

In this research work, the structural, electronic, optical characteristics, and the work function
of the asymmetric functionalized Y 2 CTT'(T, T'= F, Cl, Br) MXene monolayers have been …

Transition metal carbides, including both MXene and non‐MXene metal carbides, have
enjoyed a soaring reputation in recent years. Benefitting from their intriguing physical and …

Current study theoretically examines the pressure induced structural stability, modulation in
bandgap, optical properties and work function of Sc 2 CBr 2 monolayer. The phonon …

Thermoelectricity is a next-generation solution for efficient waste heat management.
Although various thermoelectric materials exist, there is still a lot of scope for advancement …

The unique physicochemical properties of non-Ti-MXenes have attracted prominent
attention in various fields. Do**/substitution and surface modification of non-Ti-MXenes …

First-principles computations were used to investigate the magnetic, structural,
thermoelectric, and electronic properties of the XCrSb (X= Fe, Ru, Os) half-Heuslers. The …

Despite ample evidence of their influence on the transport properties of two-dimensional
solids, the interrelations of reduced symmetry, electronic and thermal transport have rarely …

Computational simulations using density functional theory (DFT) were performed to show
that biaxial strain engineering within the range of− 8% to+ 8% is an effective method for …