[HTML][HTML] First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer
In the present work, we have concentrated on the structural, electronic, and optical
properties of single-layer phase MgCl 2. When bulk MgCl 2 reduces to monolayer form, then …
properties of single-layer phase MgCl 2. When bulk MgCl 2 reduces to monolayer form, then …
Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal–semiconductor hybrid 2D materials
The present work systematically investigates the structural, electronic, and optical properties
of a MoS2/Si2BN heterostructure based on first-principles calculations. Firstly, the charge …
of a MoS2/Si2BN heterostructure based on first-principles calculations. Firstly, the charge …
Strain dependent structural and electronic properties of two-dimensional janus In2SeTe monolayer
In the present work, the structural and electronic properties of Indium base two dimensional
Janus In 2 SeTe monolayer have been studied by using first principle calculations based on …
Janus In 2 SeTe monolayer have been studied by using first principle calculations based on …
An ab initio study of structural, electronic and optical properties of Janus AlInS2 homo-bilayer
SJ Khengar, PR Parmar… - Journal of Physics …, 2023 - iopscience.iop.org
By using the first principle calculations, the structural, electronic and optical properties of
Janus AlInS 2 Bilayer have been calculated. The Janus AlInS 2 shows a honey-comb stable …
Janus AlInS 2 Bilayer have been calculated. The Janus AlInS 2 shows a honey-comb stable …
Excitonic effects in the optoelectronic properties of graphene-like BC monolayer
The excitonic effects and optical properties in the graphene-like hexagonal boron carbide
(BC) monolayer investigated by ab-initio many-body calculations using GW approximation …
(BC) monolayer investigated by ab-initio many-body calculations using GW approximation …
From fundamental to CO 2 and COCl 2 gas sensing properties of pristine and defective Si 2 BN monolayers
In this work, the capability of Si2BN monolayers (Si2BN-MLs) to sense CO2 and COCl2
molecules was investigated by analyzing the structural, electronic, mechanical and gas …
molecules was investigated by analyzing the structural, electronic, mechanical and gas …
Capacity development of Pd doped Si2BN nanotube for hydrogen storage
Using first principles calculations employing density functional theory (DFT) we have
investigated the electronic properties of Si 2 BN nanotubes having 10 Å and 15 Å (armchair …
investigated the electronic properties of Si 2 BN nanotubes having 10 Å and 15 Å (armchair …
Impact of stacking on the optoelectronic properties of 2D ZrS2/GaS heterostructure
In the present study, we have systematically investigated the structural, electronic and
optical properties of 2D ZrS 2/GaS (with van der Waals interaction) heterostructure by using …
optical properties of 2D ZrS 2/GaS (with van der Waals interaction) heterostructure by using …
Probing the influence of boron nitride doping on the two-dimensional qHP C60 monolayer: An investigation integrating first-principles and classical approaches
This research examines the structural, chemical, electronic, and optical properties of
fullerene-based 2D qHP polymer sheets doped with and without boron and nitrogen …
fullerene-based 2D qHP polymer sheets doped with and without boron and nitrogen …
Stability of and conduction in single-walled nanotubes
We explore the possibility and potential benefit of rolling a Si 2 BN sheet into single-walled
nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability …
nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability …