Abstract:This study investigates the ASc2S4 (A = Ca, Sr) compounds having an AB2O4-type structure of orthorhombic crystal nature. The calculated formation enthalpies reveal the thermodynamic stability of these compounds. In addition, the mechanical and dynamical stabilities are found as well. The detailed electronic properties are studied using Perdew-Burke-Ernzerhof functional within the Generalized Gradient Approximation (GGA-PBE) and DFT + U methods. The ASc2S4 compounds are found to be semiconductor due the electro… Show more
“…The plasma resonances using the GGA (HSE06) functional are at 14.04 (14.6) and 12.64 (13.60) eV for B 12 S and at 13.72 (14.22) and 12.31 (13.11) eV for B 12 Se, along the [100] and [001] polarization directions, respectively. Additionally, it can be seen that there are no L (ω) peaks in the range of 0–12 eV owing to the high value of [ε 2 (ω)] . The imaginary part of the dielectric function is greatly suppressed at the plasma resonance.…”
Boron-rich chalcogenides
have been predicted to have excellent
properties for optical and mechanical applications in recent times.
In this regard, we report the electronic, optical, and mechanical
properties of recently synthesized boron-rich chalcogenide compounds
B
12
X (X = S and Se) using density functional theory for
the first time. The effects of exchange and correlation functionals
on these properties are also investigated. The consistency of the
obtained crystal structure with the reported experimental results
has been checked in terms of lattice parameters. The considered materials
are mechanically stable, brittle, and elastically anisotropic. Furthermore,
the elastic moduli and hardness parameters are calculated, which show
that B
12
S can be treated as a prominent member of the hard
materials family compared to B
12
Se. The origin of differences
in hardness is explained on the basis of density of states near the
Fermi level. Reasonably good values of fracture toughness and the
machinability index for B
12
X (X = S and Se) are reported.
The melting point,
T
m
, for the B
12
S and B
12
Se compounds suggests that both solids are stable,
at least up to 4208 and 3577 K, respectively. Indirect band gaps of
B
12
S (2.27 eV) and B
12
Se (1.30 eV) are obtained
using the HSE06 functional. The energy gaps using local density approximation
(LDA) and generalized gradient approximation (GGA) are found to be
significantly lower. The electrons of the B
12
Se compound
show a lighter average effective mass than that of the B
12
S compound, which signifies a higher mobility of charge carriers
in B
12
Se. The optical properties such as the dielectric
function, refractive index, absorption coefficient, reflectivity,
and loss function are characterized using GGA-PBE and HSE06 methods
and discussed in detail. These compounds possess bulk optical anisotropy,
and excellent absorption coefficients in the visible-light region
along with very low static values of reflectivity spectra (range of
7.42–14.0% using both functionals) are noted. Such useful features
of the compounds under investigation show promise for applications
in optoelectronic and mechanical sectors.
“…The plasma resonances using the GGA (HSE06) functional are at 14.04 (14.6) and 12.64 (13.60) eV for B 12 S and at 13.72 (14.22) and 12.31 (13.11) eV for B 12 Se, along the [100] and [001] polarization directions, respectively. Additionally, it can be seen that there are no L (ω) peaks in the range of 0–12 eV owing to the high value of [ε 2 (ω)] . The imaginary part of the dielectric function is greatly suppressed at the plasma resonance.…”
Boron-rich chalcogenides
have been predicted to have excellent
properties for optical and mechanical applications in recent times.
In this regard, we report the electronic, optical, and mechanical
properties of recently synthesized boron-rich chalcogenide compounds
B
12
X (X = S and Se) using density functional theory for
the first time. The effects of exchange and correlation functionals
on these properties are also investigated. The consistency of the
obtained crystal structure with the reported experimental results
has been checked in terms of lattice parameters. The considered materials
are mechanically stable, brittle, and elastically anisotropic. Furthermore,
the elastic moduli and hardness parameters are calculated, which show
that B
12
S can be treated as a prominent member of the hard
materials family compared to B
12
Se. The origin of differences
in hardness is explained on the basis of density of states near the
Fermi level. Reasonably good values of fracture toughness and the
machinability index for B
12
X (X = S and Se) are reported.
The melting point,
T
m
, for the B
12
S and B
12
Se compounds suggests that both solids are stable,
at least up to 4208 and 3577 K, respectively. Indirect band gaps of
B
12
S (2.27 eV) and B
12
Se (1.30 eV) are obtained
using the HSE06 functional. The energy gaps using local density approximation
(LDA) and generalized gradient approximation (GGA) are found to be
significantly lower. The electrons of the B
12
Se compound
show a lighter average effective mass than that of the B
12
S compound, which signifies a higher mobility of charge carriers
in B
12
Se. The optical properties such as the dielectric
function, refractive index, absorption coefficient, reflectivity,
and loss function are characterized using GGA-PBE and HSE06 methods
and discussed in detail. These compounds possess bulk optical anisotropy,
and excellent absorption coefficients in the visible-light region
along with very low static values of reflectivity spectra (range of
7.42–14.0% using both functionals) are noted. Such useful features
of the compounds under investigation show promise for applications
in optoelectronic and mechanical sectors.
“…Earlier, some scandium-containing compounds were also explored; these are AScX2 (A=Li/Na/K) 30,31,32 and (X= O/S), MgSc2X4 (X= S, Se) 33 , ASc2X4 (A= Ca/Ba/Sr and X= S/Te). 34,35 Usually, in ternary compounds, Sc has a +3 oxidation state, which is suited for battery research, as the anion will provide electrons to the vacant d-orbital. Hence, the conduction of electrons will be easier.…”
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