Related papers: New stable two dimensional silicon carbide nanoshe…
2D materials can host interesting physics and have important applications in various fields. Recent experiment shows that monolayer PtSe$_2$ nanoflakes with neutral zigzag edges are stable. Here, we study semiconducting stoichiometric…
Silicon carbide has excellent physical properties, such as high stability, thermal conductivity, and mechanical strength. It has been widely used in high-power devices, catalysis, material processing, and other fields and is of great…
Research progress on single-layer group III monochalcogenides have been increasing rapidly owing to their interesting physics. Herein, we predict the dynamically stable single-layer forms of XBi (X=Ge, Si, or Sn) by using density functional…
Nanolaminated materials exhibit characteristic magnetic, mechanical, and thermoelectric properties, with large contemporary scientific and technological interest. Here, we report on the anisotropic Seebeck coefficient in nanolaminated…
Silicene is an intriguing silicon allotrope with a honeycomb lattice structure similar to graphene with slightly buckled geometry. Molybdenum disulfide (MoS2), on the other hand, is a significant 2D transition metal dichalcogenide that has…
The structure and elastic properties of (5,5) and (10,10) nanotubes, as well as barriers for relative rotation of the walls and their relative sliding along the axis in a double-walled (5,5)@(10,10) carbon nanotube, are calculated using the…
The graphene-like two-dimensional (2D) silicon carbide or siligraphene has attracted remarkable attentions, owing to its fascinating physical properties. Nevertheless, the first high-quality siligraphene, i.e., monolayer Si9C15 was…
Experimental realization of single-layer MoSi2N4 is among the latest groundbreaking advances in the field of two-dimensional (2D) materials. Inspired by this accomplishment, herein we conduct first-principles calculations to explore the…
We present our study on atomic, electronic, magnetic and phonon properties of one dimensional honeycomb structure of molybdenum disulfide (MoS$_2$) using first-principles plane wave method. Calculated phonon frequencies of bare armchair…
Deep defects in silicon carbide (SiC) possess atom-like electronic, spin and optical properties, making them ideal for quantum-computing and -sensing applications. In these applications, deep defects are often placed within fabricated…
Due to the lack of two-dimensional silicon-based semiconductors and the fact that most of the components and devices are generated on single-crystal silicon or silicon-based substrates in modern industry, designing two-dimensional…
Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…
quasi-one-dimensional (1D) titania nanostructures - single-walled nanotubes formed by rolling [101] planes of TiO$_2$ (anatase phase) are modeled and their electronic properties and bond orders indices are studied using the tight-binding…
With the reported synthesis of a fully planar 2D silicon carbide (SiC) allotrope, the possibilities of its technological applications are enormous. Recently, several authors have computationally studied the structures and electronic…
Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…
The mechanical stretchability is the magnitude of strain which a material can suffer before it breaks. Materials with high mechanical stretchability, which can reversibly withstand extreme mechanical deformation and cover arbitrary surfaces…
Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagonal polytypes (2$H$, 4$H$ and 6$H$) of silicon and germanium…
Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…
Helical method of tube formation for band structure calculations and Hartree-Fock self-consistent field method (HF-SCF) modified for periodic solids have been applied in study of electronic properties of single-wall silicon nanotubes…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…