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212 MAX phase borides are new additions to the MAX phase family with enhanced thermo-mechanical properties. In this article, first-principles calculations have been carried out to explore the mechanical properties, Vickers hardness, elastic…
The structural, electronic, mechanical and thermodynamic properties of (Ti1-xMox)2AlC (0 < x < 0.20) were explored via density functional theory. The obtained lattice constants agree well with the experimental values. The electronic band…
Transition metal dichalcogenides (TMDCs) belong to technologically important compounds. We have explored the structural, elastic, bonding, optoelectronic and some thermo-physical properties of ZrX2 (X = S, Se, Te) TMDCs in details via…
Two dimensional (2D) ferromagnetic materials have attracted much attention in the fields of condensed matter physics and materials science, but their synthesis is still a challenge given their limitations on structural stability and…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
The layered structure of tetragonal Ni(CN)2, consisting of square-planar Ni(CN)4 units linked in the a-b plane, with no true periodicity along the c-axis, is expected to show anisotropic compression on the application of pressure.…
Electride materials offer attractive physical properties due to their loosely bound electrons. Ca2N, an electride in the two-dimensional (2D) form was successfully recently synthesized. We conducted extensive first-principles calculations…
The integration of two-dimensional (2D) periodic nanopattern defined by nanoimprint lithography and dry etching into aluminum induced crystallization (AIC) based polycrystalline silicon (Poly-Si) thin film solar cells is investigated…
Herein, we compare the thermal vibrations of atoms in select ternary carbides with the formula Mn+1AXn ("MAX phases," M = Ti, Cr; A = Al, Si, Ge; X = C, N) as determined from first principles phonon calculations to those obtained from…
A first-principles study has been carried out to evaluate the electronic and optical properties of rutile Ti1-xCdxO2 as a possible photocatalytic material. It was found that Cd incorporation lead to the enhancement of p states in the top of…
Complex intermetallic materials known as MAX phases exhibit exceptional properties from both metals and ceramics, largely thanks to their nanolayered structure. With high-resolution scanning transmission electron microscopy supported by…
The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…
The physical properties and their pressure dependence of recently synthesized Ti2AlX (X = B, C, and N) MAX phases are investigated for the very first time applying density functional theory (DFT).
The physical characteristics of the novel chalcogenide MAX phase Hf2SeC have been investigated using the DFT method. The obtained lattice constant and elastic constants (Cij) are compared with previous results to check the consistency of…
Ni-doped Cd1-xMnxS (x=0.4) thin films were prepared via a cost-effective chemical bath deposition (CBD) method to investigate their suitability for optoelectronic applications. Incorporation of a secondary transition metal such as Ni is…
Recent experimental reports on the realizations of two-dimensional (2D) networks of the C60-based fullerenes with anisotropic and nanoporous lattices represent a significant advance, and create exciting prospects for the development of a…
The potential of a wide range of layered ternary carbide and nitride MAX phases as conductors in interconnect metal lines in advanced CMOS technology nodes has been evaluated using automated first principles simulations based on density…
An accurate knowledge of the lattice parameters of the new nitride Sc$_\textit{x}$Al$_\textit{1-x}$N is essential for understanding the elastic and piezoelectric properties of this compound as well as for the ability to engineer its strain…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…
Ab initio linear-response calculations are reported of the phonon spectra and the electron-phonon interaction for several transition metal carbides and nitrides in a NaCl-type structure. For NbC, the kinetic, optical, and superconducting…