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Colloidal core/shell nanocrystals are key materials for optoelectronics, enabling control over essential properties via precise engineering of the shape, thickness, and crystal lattice structure of their shell. Here, we apply the growth…
In crystals, the duplication of atoms often follows different periodicity along different directions. It thus gives rise to the so called anisotropy, which is usually even more pronounced in two dimensional (2D) materials due to the absence…
This article reports the successful synthesis of single crystalline two-dimensional thin flakes of NbSe$_2$. The XRD pattern of the grown crystal ensured its crystallization in a single phase with a hexagonal structure. The EDAX endorsed…
Novel extended networks of C8, Si8 and silicon carbide Si4C4 are proposed based on crystal chemistry rationale and optimized structures to ground state energies and derived physical properties within the density functional theory (DFT). The…
The band structure in phononic crystals (PCs) is usually affected by the deformations of their soft components. In this work, hyperelastic transformation media is proposed to be integrated in the PCs'design, to achieve stable elastic…
We report on fabrication and characterization of ultra-thin suspended single crystalline flat silicon membranes with thickness down to 6 nm. We have developed a method to control the strain in the membranes by adding a strain compensating…
Novel high symmetry body centered carbon allotropes: cubic C48 and tetragonal C32 are proposed with respective original ana and ukc topologies. Devised from crystal structure engineering, their ground state structures and energy derived…
We have studied the structural and electronic properties of defect chalcopyrite semiconductors AAl2Se4 (A = Ag, Cu, Cd, Zn) using Density Functional Theory (DFT) based first principle technique within Tight binding Linear Muffin Tin orbital…
Ultrathin semiconductors present various novel electronic properties. The first experimental realized two-dimensional (2D) material is graphene. Searching 2D materials with heavy elements bring the attention to Si, Ge and Sn. 2D buckled…
The band structure and size-scaling of electronic properties in self-assembled cyclic oligothiophene nanotubes are investigated using density functional theory (DFT) for the first time. In these unique tubular aggregates, the {\pi}-{\pi}…
Layered hexagonal Gamma--GeSe, a new polymorph of GeSe synthesized recently, shows strikingly high electronic conductivity in its bulk form (even higher than graphite) while semiconducting in the case of monolayer (1L). In this work, by…
Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure…
Two-dimensional crystals, single sheets of layered materials, often show distinct properties desired for optoelectronic applications, such as larger and direct band gaps, valley- and spinorbit effects. Being atomically thin, the low amount…
Two-dimensional (2D) polyaniline sheet has been recently synthesized and showed that it is a semiconductor with indirect band gap. In this research, we examine electrical and mechanical properties of a fully hydrogenated 2D polyaniline…
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…
In this paper, electrical and electronic properties of strained mono-layer InTe for two structures, $\alpha$, and $\beta$ phases, is investigated. The band structure is obtained using density functional theory (DFT). The minimum energy and…
We study the effect of uniaxial strain on the band structure of ZrSe$_3$, a semiconducting material with a marked in-plane structural anisotropy. By using a modified 3-point bending test apparatus, thin ZrSe$_3$ flakes were subjected to…
The rich electronic and band structures of monolayered crystals distinguished from their layered bulk counterparts offer versatile physical/chemical properties and applications.1-5 Their fabrications, particularly the top-down…
Many properties of layered materials change as they are thinned from their bulk forms down to single layers, with examples including indirect-to-direct band gap transition in 2H semiconducting transition metal dichalcogenides as well as…
We study the effect of torsional deformations on the electronic properties of single-walled transition metal dichalcogenide (TMD) nanotubes. In particular, considering forty-five select armchair and zigzag TMD nanotubes, we perform…