Thermal expansion tensors, Grüneisen parameters and phonon velocities of bulk MT 2 (M= W and Mo; T= S and Se) from first principles calculations
Y Ding, B **ao - Rsc Advances, 2015 - pubs.rsc.org
We calculated the phonon spectra of several 2H-MT2 structures using the density functional
perturbation theory (DFPT). The symmetry properties of phonon modes are analyzed. The …
perturbation theory (DFPT). The symmetry properties of phonon modes are analyzed. The …
[PDF][PDF] Chalcogenide nanocomposites for energy materials
This conversation explores various aspects of chalcogenide nanocomposites for energy
applications, delving into synthesis methods, environmental concerns, and performance …
applications, delving into synthesis methods, environmental concerns, and performance …
Defects study in zinc blende ZnS utilizing optimized hybrid functional
QD Ho, M Castillo - Computational Materials Science, 2023 - Elsevier
Due to its wide band gap and widespread availability in single crystals as well as thin film,
zinc sulfide (ZnS) has been applied in many areas. Unfortunately, experimental studies …
zinc sulfide (ZnS) has been applied in many areas. Unfortunately, experimental studies …
Band alignment and charge transfer predictions of ZnO/ZnX (X= S, Se or Te) interfaces applied to solar cells: a PBE+ U theoretical study
The engineering of semiconductor materials for the development of solar cells is of great
importance today. Two topics are considered to be of critical importance for the efficiency of …
importance today. Two topics are considered to be of critical importance for the efficiency of …
First principles study of thermal conductivity cross-over in nanostructured zinc-chalcogenides
Systematic first principles studies of zinc-chalcogenides have been performed to understand
their thermal transport behaviour. We have applied the Boltzmann transport equation in the …
their thermal transport behaviour. We have applied the Boltzmann transport equation in the …
Experimental and ab-initio study of the structural, electronic and vibrational properties of ZnTe
Polycrystalline ZnTe thin films have been deposited by industrially viable electron beam
evaporation technique. The effect of substrate temperature on its structural, vibrational and …
evaporation technique. The effect of substrate temperature on its structural, vibrational and …
First principle study of the structural, electronic, vibrational, thermodynamic, linear and nonlinear optical properties of zinc-blende ZnSe and ZnTe semiconductors
The first principle investigations of the structural, electronic, linear and nonlinear response
properties of the zinc-blende ZnSe and ZnTe are performed based on the density functional …
properties of the zinc-blende ZnSe and ZnTe are performed based on the density functional …
Thermoelectric properties and thermal stability of layered chalcogenides, TlScQ 2, Q= Se, Te
A few thallium based layered chalcogenides of α-NaFeO2 structure-type are known for their
excellent thermoelectric properties and interesting topological insulator nature. TlScQ2 …
excellent thermoelectric properties and interesting topological insulator nature. TlScQ2 …
Lattice thermal conductivity of CdxZn1− xX (X= O, S, Se, Te) from first principles
N ul Aarifeen, A Afaq - Materials Chemistry and Physics, 2020 - Elsevier
A systematic first principles study has been carried on binary Zinc Chalcogenides and their
Cd-substituted ternary alloys for the measurement of thermal conductivity (κ) over a wide …
Cd-substituted ternary alloys for the measurement of thermal conductivity (κ) over a wide …
Theoretical investigation to study the influence of strain on the band lineups of core/shell nanostructures
A class of quantum dots (QD) known as core–shell quantum dots (CSQDs) where a lower
band gap material is enclosed by a higher band gap material, are highly confined …
band gap material is enclosed by a higher band gap material, are highly confined …