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Recent experimental realizations of bilayer boron materials motivated us to study the structure and properties of $\alpha$-sheet-based bilayer borophenes with interlayer covalent bonds. As shown here, at least three stacking variations are…
The current rechargeable battery technologies have a failure in their performance at high pressure and temperature. In this article, we have brought theoretical insights on using boron nitride flakes as a protecting layer for a lithium-ion…
The availability of large-area substrates imposes an important constraint on the technological and commercial realization of devices made of layered materials. Aluminum nitride films on silicon are shown to be promising candidate materials…
The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient hydrogen storage enables sustainable energy solutions in…
Li and Na attachment to free tetracyanoethylene (TCNE) molecules and TCNE adsorbed on doped graphene is studied using density functional theory. While TCNE is adsorbed only weakly on ideal graphene, we identified a configuration in which…
In recent years, two-dimensional boron sheets (borophene) have been experimentally synthesized and theoretically observed as promising conductor or transistor with novel thermal and electronic properties. We first give a general survey of…
The increasing demand for sustainable energy solutions necessitates advancements in hydrogen storage technologies. This study investigates the hydrogen adsorption characteristics of graphene and a (8,0) carbon nanotube (CNT) decorated with…
We developed two-step solution-phase reactions to form hybrid materials of Mn3O4 nanoparticles on reduced graphene oxide (RGO) sheets for lithium ion battery applications. Mn3O4 nanoparticles grown selectively on RGO sheets over free…
Recently synthesized Porous 12-Atom-Wide Armchair Graphene Nanoribbons Nano Lett. 2024, 24, 10718-10723 exhibit tunable properties through periodic porosity, enabling precise control over their electronic, optical, thermal, and mechanical…
Experimental realization of two-dimensional boron sheets was reported very recently by Feng et. al. using molecular beam epitaxy on silver (111) surface. These boron sheets possess promising electronic and transport properties. We performed…
We propose a model for nanoscale supercapacitor consisting of two-dimensional insulating BN layers placed between two commensurate and metallic graphene layers. First-principles Density Functional calculations of structure optimized total…
The quest for efficient and scalable thermoelectric materials has catalyzed intense interest in quasi 1D nanoribbons, where reduced dimensionality and structural tunability can decouple key transport parameters to enhance energy conversion.…
MXene and its derivatives have attracted considerable attention for potential application in energy storage like batteries and supercapacitors owing to its ultrathin metallic structures. However, the complexity of the ionic and electronic…
Discussions based upon rigorous derivations show the validity range of the analogy between solid state materials like graphene which possess K symmetry crystallographic points in k-space, and the relativistic solutions for massive and low…
Since advanced Silicon-based device components are moderately chemically tunable, doped graphene has emerged as a promising candidate to replace this semiconducting material in flexible miniaturized electronic devices. Indeed, heteroatom…
There is increasing interest in materials that combine energy-storing functions with augmented mechanical properties, ranging from flexibility in bending to stretchability to structural properties. In the case of lithium-ion batteries,…
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms. The structural, electronic,…
In the quest for better energy storage solutions, the role of designing effective electrodes is crucial. Previous research has shown that using materials like single-side fluorinated graphene can improve the stability of ion insertion in…
Employing amorphous superconductors, such as Type-II molybdenum silicide (MoSi), instead of crystalline materials significantly simplifies the material deposition and scalable nanoscale prototyping, beneficial for quantum electronic and…
Many successful battery electrodes are based on 2D-layered materials. We have studied aluminium-ion batteries using molybdenum dichalcogenides: \ce{MoS2}, \ce{MoSe2} and MoSSe as active cathode materials. The batteries showed clear…