Related papers: Ab initio study on the electromechanical response …
We study the electromechanical response of Janus transition metal dichalcogenide (TMD) nanotubes from first principles. In particular, considering both armchair and zigzag variants of twenty-seven select Janus TMD nanotubes, we determine…
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…
We calculate the elastic properties of Janus transition metal dichalcogenide (TMD) nanotubes using first principles Kohn-Sham density functional theory (DFT). Specifically, we perform electronic structure simulations that exploit the cyclic…
We present a real-space formulation and implementation of Kohn-Sham Density Functional Theory suited to twisted geometries, and apply it to the study of torsional deformations of X (X = C, Si, Ge, Sn) nanotubes. Our formulation is based on…
We calculate the torsional moduli of single-walled transition metal dichalcogenide (TMD) nanotubes using ab initio density functional theory (DFT). Specifically, considering forty-five select TMD nanotubes, we perform symmetry-adapted DFT…
We study the influence of mechanical deformations on the Zeeman and Rashba effects in synthesized transition metal dichalcogenide (TMD) nanotubes and their Janus variants from first principles. In particular, we perform symmetry-adapted…
The electronic band structure of armchair carbon nanotubes may be considerably modified by potentials with angular dependence. Different angular modes V_q ~ cos(q*theta) have been studied within a tight-binding scheme. Using symmetry…
The electronic structure of finite-length armchair carbon nanotubes has been studied using several ab-initio and semi-empirical quantum computational techniques. The additional confinement of the electrons along the tube axis leads to the…
We present a symmetry-adapted real-space formulation of Kohn-Sham density functional theory for cylindrical geometries and apply it to the study of large X (X=C, Si, Ge, Sn) nanotubes. Specifically, starting from the Kohn-Sham equations…
This work sheds light on the electronic band properties of chiral WSSe Janus nanotubes from the quantum mechanical perspective. Line groups theory developed by Damnjanovich was used to model mechanical torsion of chiral nanotubes with…
Twisted multilayers of two-dimensional (2D) materials are an increasingly important platform for investigating quantum phases of matter, and in particular, strongly correlated electrons. The moir\'e pattern introduced by the relative twist…
Capillary and van der Waals forces cause nanotubes to deform or even collapse under metal contacts. Using ab-initio bandstructure calculations, we find that these deformations reduce the bandgap by as much as 30\%, while fully collapsed…
We present a systematic analysis of the effect of radial deformation on the atomic and electronic structure of zigzag and armchair single wall carbon nanotubes using the first principle plane wave method. The nanotubes were deformed by…
The transition-metal dichalcogenides (TMD) MoS2 and WS2 show remarkable electromechanical properties. Strain modifies the direct band gap into an indirect one, and substantial strain even induces an semiconductor-metal transition. Providing…
Transition metal dichalcogenides and their derivatives offer a versatile platform for exploring novel structural and functional properties in low-dimensional materials. In particular, Janus monolayers possess an intrinsic out-of-plane…
The electronic properties of carbon nanotubes in a uniform transverse field are investigated within a single orbital tight-binding model. For doped nanotubes, the dielectric function is found to depend not only on symmetry of the tube, but…
The electronic properties of squashed arm-chair carbon nanotubes are modeled using constraint free density functional tight binding molecular dynamics simulations. Independent from CNT diameter, squashing path can be divided into {\it…
Using large-scale DFT calculations, we have investigated the structural and electronic properties of both armchair and zigzag graphdiyne nanotubes as a function of size. To provide insight in these properties, we present new detailed…
Because of their unique and rich physical properties, transition metal dichalcogenides (TMDs) materials have attracted much interest. Many studies suggest that introducing the degree of freedom of anisotropy, which may be brought about by…
The packing mechanisms between Janus-MoSSe and Aluminum-Nitride (AlN) sheets were systematically investigated by using Density Function Theory calculations. Results show that the stabilization (packing) energies vary from -35.5 up to -17.5…