Related papers: Collective Electrostatics and Band Alignment in Ja…
We investigate the effect of thermal fluctuations on the mechanical properties of nanotubes by employing tools from statistical physics. For 2D sheets it was previously shown that thermal fluctuations effectively renormalize elastic moduli…
Heterostructures are ubiquitous in many optoelectronic devices and as photocatalysts. One of the key features of a heterojunction is the proper band alignment between the two materials. Estimation of the correct relative band positions with…
Disorder effects on the density of states and electronic conduction in metallic carbon nanotubes are analyzed by a tight binding model with Gaussian bond disorder. Metallic armchair and zigzag nanotubes are considered. We obtain a…
We calculate the single-particle states of a two-dimensional electron gas (2DEG) in a perpendicular quantizing magnetic field, which is periodic in one direction of the electron layer. We discuss the modulation of the electron density in…
We study the structural, electronic and vibrational properties of single-layer 1TNbSe$_2$ from first principles. Within the generalized gradient approximation, the 1T polytype is highly unstable with respect to the 2H. The DFT+U method…
By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for…
The synthesis of one-dimensional van der Waals heterostructures was realized recently, which opens up new possibilities for prospective applications in electronics and optoelectronics. The even reduced dimension will enable novel properties…
In this work, we report a theoretical coupled study of the structural and phonons properties of bundled single- and double-walled carbon nanotubes (DWNTs), under hydrostatic compression. Our results confirm drastic changes in volume of…
The interactions between different layers in van der Waals heterostructures have a significant impact on the electronic and optical characteristics. By utilizing the intrinsic dipole moment of Janus transition metal dichalcogenides (TMDs),…
The structural, electronic, optical and vibrational properties of the collapsed (10,10) single-walled carbon nanotube bundle under hydrostatic pressure have been studied by the first-principles calculations. Some features are observed in…
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…
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…
We theoretically explore the possibility of a superconducting proximity effect in single-walled metallic carbon nanotubes due to the presence of a superconducting substrate. An unconventional double-gap situation can arise in the two bands…
Janus particles are special types of nano or micro particles possessing at least two surfaces with distinct physical or chemical properties. The most studied Janus particles are the metal-dielectric particles, in which half surface of…
One-dimensional (1D) van der Waals heterostructures based on carbon nanotube templates are raising a lot of excitement due to the possibility of creating new optical and electronic properties, by either confining molecules inside their…
The electron-hole separation efficiency is a key factor that determines the performance of two-dimensional (2D) transition metal dichalcogenides (TMDs) and devices. Therefore, searching for novel 2D TMD materials with long timescale of…
Nanoscience offers a unique opportunity to design modern materials from the bottom up, via low-cost, solution processed assembly of nanoscale building blocks. These systems promise electronic band structure engineering using not only the…
The elastic properties of nanotubes fabricated by layer-by-layer (LbL) assembly of polyelectrolytes in the nanopores of polycarbonate track-etched membranes have been investigated by resonant contact Atomic Force Microscopy (AFM), for…
Electrical conductivity is an inherent property of a hydrophobic porous media (HPM) and has critical applications. This research aims to provide a solution for predicting the electrical conductivity of nanoscale HPM with heterogeneous pore…
The amplitude V_0 of unidirectional periodic potential modulation introduced by a surface grating into a two-dimensional electron gas (2DEG) formed at AlGaAs/GaAs heterointerface is measured as a function of electron density n_e by…