Quantum insights into O-terminated transition metal carbides: Structural and functional perspective for energy solutions
Fakhra Ghafoor,
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Khawar Ismail,
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M. A. Rafiq
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et al.
Physica B Condensed Matter,
Journal Year:
2025,
Volume and Issue:
unknown, P. 416964 - 416964
Published: Feb. 1, 2025
Language: Английский
Advanced materials for energy harvesting: Exploring the potential of MOFs and MXene membranes in osmotic energy applications
Progress in Materials Science,
Journal Year:
2025,
Volume and Issue:
unknown, P. 101457 - 101457
Published: Feb. 1, 2025
Language: Английский
Study of structural, electronic, mechanical, optical and thermoelectric properties of As based halide-perovskites Ba3AsX3 (X= F, Cl): A first-principles insights
Shereen M. Al-Shomar,
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Maryam Liaqat,
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Iqra Anmol
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et al.
Journal of Materials Research and Technology,
Journal Year:
2024,
Volume and Issue:
31, P. 2450 - 2460
Published: July 1, 2024
Here
in,
we
study
the
structural,
electronic,
mechanical,
optical
and
thermoelectric
properties
of
As
based
Ba3AsX3
(X
=
F,
Cl)
using
density
functional
theory.
The
result
show
that
both
materials
crystallize
into
cubic
structure.
tolerance
factor
octahedral
indicates
have
stable
perovskite
obtained
optimize
lattice
constant
are
6.12
Å
6.50
for
Ba3AsF3
Ba3AsCl3
respectively.
phonon
dispersion
curves
dynamically
stable.
electronic
reveals
semiconductor
having
band
gap
2.27eV
1.73eV
Elastic
constants
computed
found
mechanical
Furthermore,
elastic
presents
ductile
anisotropic
nature.
results
excellent
absorption.
It
is
observed
relaxation
time
longer
than
Ba3AsCl3.
Thermoelectric
such
as
Seebeck
coefficient,
electrical
conductivity
thermal
conductivity,
power
figure
merit
calculated
materials.
almost
same
maximum
value
1.55
×
10−3
V/K
at
300K.
to
be
greater
ZT
1.53
while
1.23
700K.
From
it
concluded
these
can
an
candidate
optoelectronic
applications.
Language: Английский
Effect of Surface Functional Groups on the Electronic Behavior and Optical Spectra of Mn2N Based MXenes
ChemPhysChem,
Journal Year:
2024,
Volume and Issue:
25(12)
Published: March 22, 2024
The
extensive
applications
of
MXenes,
a
novel
type
layered
materials
known
for
their
favorable
characteristics,
have
sparked
significant
interest.
This
research
focuses
on
investigating
the
influence
surface
functionalization
behavior
Mn
Language: Английский
MXene as SERS-Active Substrate: Impact of Intrinsic Properties and Performance Analysis
ACS Applied Materials & Interfaces,
Journal Year:
2024,
Volume and Issue:
17(1), P. 91 - 109
Published: Dec. 25, 2024
A
new
member
is
incorporated
into
the
SERS
active
materials
family
daily
as
a
consequence
of
advances
in
science.
Furthermore,
it
has
been
demonstrated
that
MXenes,
which
display
remarkable
physicochemical
characteristics,
are
also
encompassed
within
this
family.
This
Review
offers
comprehensive
and
systematic
assessment
potential
MXene
structures
context
applications.
First,
historical
development
SERS-active
substrates
evolution
various
over
time
analyzed.
Subsequently,
formation
structural
properties
were
subjected
to
detailed
examination.
The
principal
objective
elucidate
rationale
behind
preference
for
substrate,
given
its
distinctive
properties.
In
context,
while
MXene's
abundant
surface
functional
groups
represent
significant
advantage,
high
electrical
conductivity,
suitable
flexibility,
extensive
two-dimensional
areas,
antibacterial
activity
warrant
consideration
terms
It
emphasized
that,
nanolayers
demonstrate
optimal
performance
applications,
plan
should
be
devised
consider
these
features.
By
increasing
readers'
awareness
using
opportunities
future
application
areas
may
created.
Language: Английский
From MAX to MXene: A case study of Sc2TlC MAX phase, Sc2C pristine MXene, and surface-functionalized Sc2CT2 (T=O, F) MXenes
Bakhtiar Ul Haq,
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Se‐Hun Kim,
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R. Ahmed
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et al.
Diamond and Related Materials,
Journal Year:
2024,
Volume and Issue:
148, P. 111459 - 111459
Published: July 31, 2024
Language: Английский
DFT Analysis of Transition Metal (TM) Substitutions on Cu‐Based Chalcogenides: Structural, Electronic, and Thermophysical Properties for Interface Thermal Performance and Energy
International Journal of Quantum Chemistry,
Journal Year:
2024,
Volume and Issue:
124(20)
Published: Oct. 12, 2024
ABSTRACT
The
current
investigation
employs
first‐principles
DFT
(density
functional
theory)
calculations
to
examine
the
influence
of
transition
metal
replacements
on
structural,
thermodynamic,
and
thermoelectric
properties
Cu‐based
chalcogenides
TMCu
3
Se
4
(TM
=
Nb/Ta/V).
PBE‐generalized
gradient
approximation
(GGA)
model
is
utilized
compute
fundamental
under
study.
A
thorough
examination
energy
band
structures
indicates
that
these
are
semiconductor
compounds
with
indirect
bandgaps.
We
can
infer
from
calculated
bandgap
values
1.67,
1.77,
1.05
eV
for
NbCu
,
TaCu
VCu
respectively.
0.661,
0.998,
0.996,
These
make
them
highly
appropriate
usage
in
(TE)
devices.
characteristics
pyrochlore
oxides
Nb/Ta/V)
suggest
materials
have
promising
potential
energy‐related
applications.
analyzed
thermodynamic
demonstrate
Cu0based
chalcogenide
exhibit
a
notable
level
thermal
stability.
Language: Английский