Structural and compositional properties of 2D CH 3 NH 3 PbI 3 hybrid halide perovskite: a DFT study
Two-dimensional (2D) hybrid halide perovskites have been scrutinized as candidate
materials for solar cells because of their tunable structural and compositional properties …
materials for solar cells because of their tunable structural and compositional properties …
Hydrogen adsorption on WS2 decorated by Na and Li
In this study, the effects of sodium and lithium decoration on the absorption of hydrogen
molecules on the surface of the WS 2 have been investigated. The first principles …
molecules on the surface of the WS 2 have been investigated. The first principles …
Strain engineering of Zeeman and Rashba effects in transition metal dichalcogenide nanotubes and their Janus variants: an ab initio study
We study the influence of mechanical deformations on the Zeeman and Rashba effects in
transition metal dichalcogenide nanotubes and their Janus variants from first principles. In …
transition metal dichalcogenide nanotubes and their Janus variants from first principles. In …
Ti2CO2 Nanotubes with Negative Strain Energies and Tunable Band Gaps Predicted from First-Principles Calculations
X Guo, P Zhang, J Xue - The journal of physical chemistry letters, 2016 - ACS Publications
MXenes, a series of two-dimensional (2D) layered early transition metal carbide, nitride, and
carbonitride, have been prepared by exfoliating MAX phases recently. In addition to 2D …
carbonitride, have been prepared by exfoliating MAX phases recently. In addition to 2D …
Nanotubes from Lanthanide-Based Misfit-Layered Compounds: Understanding the Growth, Thermodynamic, and Kinetic Stability Limits
Gaining insights into the kinetics and the thermodynamic limits of nanostructures in high-
temperature reactions is crucial for controlling their unique morphology, phase, and …
temperature reactions is crucial for controlling their unique morphology, phase, and …
[HTML][HTML] Electronic and Optical Properties of One-Dimensional Van Der Waals Nanodevices Based on MoS2(n,n) and MoSe2(n,n) Nanotubes
D Sergeyev, A Duisenova, K Shunkeyev - Crystals, 2024 - mdpi.com
In this work, the optical and electronic characteristics of MoS2 (n, n) and MoSe2 (n, n)
nanotubes and 1D van der Waals nanoheterostructures based on them are determined from …
nanotubes and 1D van der Waals nanoheterostructures based on them are determined from …
C-57 nanotube: electronic, optical, and mechanical properties by DFT calculations
M Asadpour, M Jafari - Materials Research Express, 2023 - iopscience.iop.org
Electronic, optical, and mechanical properties of single-walled C-57 carbon nanotube have
been investigated within the framework of density functional theory (DFT). It was found that …
been investigated within the framework of density functional theory (DFT). It was found that …
Torsional strain engineering of transition metal dichalcogenide nanotubes: an ab initio study
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 …
transition metal dichalcogenide (TMD) nanotubes. In particular, considering forty-five select …
Size-Dependent Structural, Energetic, and Spectroscopic Properties of MoS3 Polymorphs
In spite of the interest of a-MoS3 based nanomaterials, the amorphous nature of the MoS3
phase makes it challenging to control and understand its chemical reactivity. In particular …
phase makes it challenging to control and understand its chemical reactivity. In particular …
Study of electronic and mechanical properties of single walled Carbon nanotube (SWCNT) via substitutional Boron do** in zigzag and armchair pattern
Herein, we have studied the electronic and mechanical properties of Boron (B) doped (6, 1)
SWCNT in zigzag and armchair pattern by using Density Functional Theory (DFT) and ab …
SWCNT in zigzag and armchair pattern by using Density Functional Theory (DFT) and ab …