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We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
Two-dimensional (2D) carbon-based materials have attracted considerable interest due to their diverse structural and electronic properties, making them ideal for next-generation flat electronics. Among these materials, metallic-like porous…
Cr2AlC materials were irradiated with 7 MeV Xe26+ ions and 500 keV He2+ ions at room temperature. A structural transition with an increased c lattice parameter and a decreased a lattice parameter occurs after irradiation to doses above 1…
The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in a…
The optical, elastic anisotropic and thermodynamic properties of TiN in the NaCl (B1) structure are analyzed in detail in the temperature range from 0 to 2000 K and the pressure range from 0 to 20 GPa. From the calculated dielectric…
The electronic structure of nanolaminate Ti2AlN and TiN thin films has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, N K, Al L1 and Al L2,3 emission spectra are compared with calculated spectra…
We introduce an anisotropic two-dimensional lattice gas model of metal terminated II-IV(001) seminconductor surfaces. Important properties of this class of materials are represented by effective NN and NNN interactions, which result in the…
The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy…
The structural, elastic and electronic properties of two-dimensional (2D) titanium carbide/nitride based pristine (Tin+1Cn/Tin+1Nn) and functionalized MXenes (Tin+1CnT2/Tin+1NnT2, T stands for the terminal groups: -F, -O and -OH, n = 1, 2,…
Due to the noticeable structural similarity and being neighborhood in periodic table of group-IV and -V elemental monolayers, whether the combination of group-IV and -V elements could have stable nanosheet structures with optimistic…
Three new novel phases of carbon nitride (CN) bilayer, which are named as \alpha-C$_{2}$N$_{2}$, \beta-C$_{2}$N$_{2}$ and \gamma-C$_{4}$N$_{4}$, respectively, have been predicted in this paper. All of them are consisted of two CN sheets…
Layered IV-VI$_2$ compounds often exist in the CdI$_2$ structure. Using the evolution algorithm and first-principles calculations, we predict a novel layered structure of silicon ditelluride (SiTe$_2$) that is more stable than the CdI$_2$…
Atomic models of zigzag (n, 0)- and armchair (n,n)-like NiCl2 nanotubes (n = 4 - 29) formed by rolling (100) single layers of the bulk NiCl2 which crystallizes in the CdCl2-type structure, are constructed and their electronic properties and…
The strain states of the components of pseudomorphic superlattices can be accurately modeled analytically through the application of linear elasticity. In this particular case of GaN/AlN 'free-standing' superlattices, the predictions…
Neutron powder diffraction has been used to characterize a sample of C-substituted MgB2 synthesized from Mg and B4C (with isotopically enriched 11B). The sample is multiphase, with the major phase [73.4(1) wt.%] being Mg(B1-xCx)2 with…
In this article, a detailed study of the recently synthesized MAX phase borides M2SB (M = Zr, Hf and Nb) has been performed via first principles technique. Investigation of mechanical hardness, elastic anisotropy, optical properties,…
Successful replacement of B by C in the series MgB2-xCx for values of x upto 0.3 are reported. Resistivity and ac susceptibility measurements have been carried out in the samples. Solubility of carbon, inferred from the observed change in…
Anthracyne (2DDA). 2DDA consists of chains of Dewar-anthracenes connected by acetylenic linkages. DFT-based simulations show that 2DDA is thermally stable and exhibits no imaginary phonon modes, confirming its dynamic stability. 2DDA is…
Herein we report on the thermal expansions and temperature-dependent crystal structures of select ternary carbide MAX phases in the Ti-Al-C phase diagram in the 100-1000 deg C temperature range. A bulk sample containing 38 wt.% Ti5Al2C3,…
In search of better thermoelectric materials, we have systematically investigated the thermoelectric properties of a 122 Zintl phase compound EuCd$_{2}$As$_{2}$ using \textit{ab-initio} density functional theory and semi-classical Boltzmann…