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MXenes are two-dimensional materials with a rich set of remarkable chemical and electromagnetic properties, the latter including saturable absorption and intense surface plasmon resonances. To fully harness the functionality of MXenes for…
This study reports first synthesis of MXene-derived co-existing phases. New family of two-dimensional materials such as Ti3C2 namely MXene, having transition metal forming hexagonal structure with carbon atoms have attracted tremendous…
MXene, the two-dimensional derivatives of MAX compounds, due to their structural and compositional flexibility, is an ideal family of compounds to study a number of structure-property relations. In this work, we have investigated the…
MXenes, a new class of two dimensional materials with several novel properties, are usually prepared from their MAX phases by etching out the A element using strong chemical reagents. This results in passivation of the surfaces of MXene…
In this paper, the work function of graphene doped by different metal adatoms and at different concentrations is investigated. Density functional theory is used to maximize the reduction of the work function. In general, the work function…
Reports of metallic behavior in two-dimensional (2D) systems such as high mobility metal-oxide field effect transistors, insulating oxide interfaces, graphene, and MoS2 have challenged the well-known prediction of Abrahams, et al. that all…
Two-dimensional (2D) materials can have an excellent capability to handle high rates of charge in ion batteries since metal ions need not diffuse in a 3D lattice structure. However graphene, which is the most important 2D material, is known…
Topochemically transforming layered non-van der Waals solid into two dimensional (2D) materials involves selective etching reactions with atomic precision. The element-specific, structure-sensitive etching at nanoscale urgently requires…
Two-dimensional (2D) transition metal carbides and nitrides (MXenes) are a large family of materials actively studied for various applications, especially in the field of energy storage. To date, MXenes are commonly synthesized by etching…
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, especially in room temperature applications. Recently,…
We show the effect of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb$_2$C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For the…
Transition metal dichalcogenides (TMDs) are a branch of two-dimensional materials which in addition to having an easy-to-exfoliate layered structure, also host semiconducting, metallic, superconducting, and topological properties in various…
Low-dimensional (LD) transition metal dichalcogenides (TMDs) in the form of nanoflakes, which consist of one or several layers, are the subject of intensive fundamental and applied research. Due to the size-induced transition from a bulk to…
MXenes' tunable properties make them excellent candidates for many applications in future nanoelectronics. In this work, we explore the suitability of Sc$_2$CX (X=N$_2$, ON, O$_2$) MXenes to act as the active anode materials in Na-ion based…
Intrinsic electron- and hole-phonon interactions are investigated in monolayer transition metal dichalcogenides MX$_2$ (M=Mo,W; X=S,Se) based on a density functional theory formalism. Due to their structural similarities, all four materials…
Manganese-based MXenes are promising two-dimensional materials due to the broad palette of their magnetic phases and the possibility of experimental preparation because the corresponding MAX phase was already prepared. Here, we…
Based on first-principles calculations we show that the oxidation of ultrathin films of Ca$_2$N electrides, electrenes, drives a hexagonal$\rightarrow$tetragonal structural transition. The ground state configuration of the oxidized…
Mg batteries with oxide cathodes have the potential to significantly surpass existing Li-ion technologies in terms of sustainability, abundance, and energy density. However, Mg intercalation at the cathode is often severely hampered by the…
Interactions of two-dimensional MXene sheets and electron beam of (scanning) transmission electron microscope are studied via first-principles calculations. We simulated the knock-on displacement threshold for Ti$_3$C$_2$ MXene sheet via ab…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) can withstand a large deformation without fracture or inelastic relaxation, making them attractive for application in novel strain-engineered and flexible…