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The exploration for novel two-dimensional (2D) materials with diverse electronic characteristics has attracted growing interest in recent years. Using density functional theory (DFT) calculations, we have predicted a new family of 2D…
We report a density-functional theory study of the structural and electronic properties of Cd2V2O7 under high-pressure conditions. The calculations have been performed by using first-principle calculations with the CRYSTAL program. The…
Two-dimensional (2D) materials have garnered considerable attention as an emerging thermoelectric (TE) material owing to their unique density of state (DOS) near the Fermi level. We investigate the TE performance of Janus $\beta$-PdXY…
A high power factor and low lattice thermal conductivity are two essential ingredients of highly efficient thermoelectric materials. Although monolayers of transition metal dichalcogenides possess high power factors, high lattice thermal…
Edge atomic configuration often plays an important role in dictating the properties of finite-sized two-dimensional (2D) materials. By performing ab initio calculations, we identify a highly stable zigzag edge of phosphorene, which is the…
Atomic layers of black phosphorus (P) isolated from its layered bulk make a new two-dimensional (2D) semiconducting crystal with sizable direct bandgap, high carrier mobility, and promises for 2D electronics and optoelectronics. However,…
The cubic $Ia\bar{3}$ (BC8) and tetragonal $P4_32_12$ (ST12) high pressure modifications of Si and Ge are attractive candidates for applications in optoelectronic, thermoelectric or plasmonic devices. Si$_x$Ge$_{1-x}$ alloys in BC8/ST12…
The Weyl semimetals represent a distinct category of topological materials wherein the low-energy excitations appear as the long-sought Weyl fermions. Exotic transport and optical properties are expected because of the chiral anomaly and…
We study the lattice thermal conductivity of two-dimensional (2D) pentagonal systems, such as penta-silicene and penta-germanene. Penta-silicene has been recently reported, while the stable penta-germanene, belonging to the same group IV…
Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases namely orthorhombic (\emph{Cmcm}) and trigonal (\emph{R$\bar{3}$}) forms at ambient conditions. In the present study, we have investigated the effect of…
Tin Selenide (SnSe) is one of the best thermoelectric materials reported to date. The possibility of growing few-layer SnSe helped boost the interest in this long-known, earth abundant material. Pristine SnSe in bulk, mono- and few-layer…
Thermoelectric materials based on earth-abundant and non-toxic elements are very useful in cost-effective and eco-friendly waste heat management systems. The constituents of SrGaSnH are earth-abundant and non-toxic, thus we have chosen…
Metal meshes have emerged as an important class of flexible transparent electrodes. We report on the characteristics of a new class of asymmetric meshes, tiled using a recently-discovered family of pentagons. Micron-scale meshes were…
Electronic band structure and energetic stability of two types of and oriented silicon nanowires in beta-Sn phase with the surface terminated by hydrogen atoms were studied using density functional theory. It was found that beta-Sn…
2D topological insulators promise novel approaches towards electronic, spintronic, and quantum device applications. This is owing to unique features of their electronic band structure, in which bulk-boundary correspondences enforces the…
Two-dimensional (2D) ferromagnetic materials present promising candidates for spintronic devices, and the half-metallic materials with 100% spin polarization at Fermi energy level are highly desired for many spin-based devices. 2D Janus…
Two-dimensional (2D) materials, due to their remarkable physical and chemical properties, hold significant potential for future optical and electrical applications. In this study, the synthesis of 2D phlogopite (magnesium-rich mica) via…
Topological phases, especially topological crystalline insulators (TCIs), have been intensively explored observed experimentally in three-dimensional (3D) materials. However, the two-dimensional (2D) films are explored much less than 3D…
We report the discovery of a new noncentrosymmetric superconductor CaPtAs. It crystallizes in a tetragonal structure (space group $I4_1md$, No.109), featuring three dimensional honeycomb networks of Pt-As and a much elongated $c$-axis ($a =…
Two-dimensional materials constitute a promising platform for developing nanoscale devices and systems. Their physical properties can be very different from those of the corresponding three-dimensional materials because of extreme quantum…