Calculation of the band structure, carrier effective mass, and the optical absorption properties of GaSbBi alloys

Das, Subhasis; Bhowal, M. K.; Dhar, S.

doi:10.1063/1.5065573

Cited by 12 publications

(5 citation statements)

References 25 publications

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“…The interaction between the host matrix (CdSe) and the nearby placed tellurium atoms (E Te and E Te-SO ) causes the energy splitting into the heavy hole (HH) and light hole (LH) bands and the spin-orbit (SO) splitting of valence bands, while the conduction bands (CB) remain unaffected. The same situation is realized in GaSb 1−x Bi x solid state solution [38]. In addition, a clear difference of the band dispersions E(k) between the valence and conduction bands is observed.…”

Section: Resultssupporting

confidence: 70%

Electronic structure and elastic properties of Cd16Se15Te solid state solution: first principles study

Kashuba¹,

Andriyevsky²,

Ільчук³

et al. 2021

Condens. Matter Phys.

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The electronic band structure and elastic properties of the Cd16Se15Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the original binary compound CdSe, which crystallizes in the cubic phase. Based on the electronic band structure, the effective mass of electron, heavy hole, light hole, spin-orbit effective masses and reduced mass in G point are calculated. In addition, the exciton binding energy, refractive index and high-frequency dielectric constant are calculated. The Young modulus, shear modulus, bulk modulus and Poisson ratio are calculated theoretically. Based on the results of elastic coefficients, the value of acoustic velocity and Debye temperature is obtained.

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Section: Resultssupporting

confidence: 70%

Electronic structure and elastic properties of Cd16Se15Te solid state solution: first principles study

Kashuba¹,

Andriyevsky²,

Ільчук³

et al. 2021

Condens. Matter Phys.

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“…It is a well-known fact that interaction among the atoms of host matrix (CdTe in our case) and substituting atoms (i.e., selenium) should split the energy bands into heavy-hole and light-hole bands and spin-orbit splitting of the valence bands, while the conduction bands remains unaffected. This situation has earlier been found, e.g., in a ternary GaSb 1-x Bi x system [27] (see also the physical argumentation quoted in Ref. [27]).…”

Section: Resultssupporting

confidence: 68%

“…This situation has earlier been found, e.g., in a ternary GaSb 1-x Bi x system [27] (see also the physical argumentation quoted in Ref. [27]). The concentration dependences for the electronic bands mentioned above are shown in Fig.…”

Section: Resultssupporting

confidence: 68%

Electronic band structure of cubic solid-state CdTe_1�xSe_x solutions

Ільчук¹,

Andriyevsky²,

Kushnir³

et al. 2021

Ukr. J. Phys. Opt.

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We report on the electronic band structure of solid-state solutions CdTe 1-x Se x (CTS, 0 < x ≤ 5/16) calculated in the framework of density functional theory. The structure of CTS is calculated following from the 'parent' binary compound CdTe, which is crystallized in a cubic phase. The bandgap of CTS is found to be of a direct type for all of the solid-state solutions under test. A decrease in the bandgap E g is found with increasing selenium content x. The E g (x) dependence reveals some deviations from a simple linear function. The free-carrier concentration increases with increasing selenium content. It is shown that interaction among the atoms of host matrix (CdTe) and substitution selenium atoms causes splitting of the valence bands into heavy-hole and light-hole subbands and spin-orbit splitting, while the conduction bands remain unaffected. The dependence of refractive index on the selenium content is obtained.

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“…Here, E is the band-edge energy as a function of wavevector k. The electron effective mass (m e * ) was calculated by parabolic fitting of the E-k curve within the small region of wave-vector near the CBM [37,38]. The hole effective mass (m h * ) was estimated by analyzing the region near the VBM using similar approach [37].…”

Section: Theoretical Investigation Of Electronic Propertiesmentioning

confidence: 99%

First-principles calculation of the electronic and optical properties of Gd2FeCrO6 double perovskite: Effect of Hubbard U parameter

Das

Bhuyan

Basith

2021

Journal of Materials Research and Technology

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We have synthesized Gd2FeCrO6 (GFCO) double perovskite which crystallized in monoclinic structure with P21/n space group. The UV-visible and photoluminescence spectroscopic analyses confirmed its direct band gap semiconducting nature. Here, by employing experimentally obtained structural parameters in first-principles calculation, we have reported the spin-polarized electronic band structure, charge carrier effective masses, density of states, electronic charge density distribution and optical absorption property of this newly synthesized GFCO double perovskite. Moreover, the effects of on-site d-d Coulomb interaction energy (U eff ) on the electronic and optical properties were investigated by applying a range of Hubbard U eff parameter from 0 to 6 eV to the Fe-3d and Cr-3d orbitals within the generalized gradient approximation (GGA) and GGA+U methods. Notably, when we applied U eff in the range of 1 to 5 eV, both the up-spin and down-spin band structures were observed to be direct. The charge carrier effective masses were also found to enhance gradually from U eff = 1 eV to 5 eV, however, these values were anomalous for U eff = 0 and 6 eV. These results suggest that U eff should be limited within the range of 1 to 5 eV to calculate the structural, electronic and optical properties of GFCO double perovskite. Finally we observed that considering U eff = 3 eV, the theoretically calculated optical band gap ∼1.99 eV matched well with the experimentally obtained value ∼2.0 eV. The outcomes of our finding imply that the U eff value of 3 eV most accurately localized the Fe-3d and Cr-3d orbitals of GFCO keeping the effect of self-interaction error from the other orbitals almost negligible. Therefore, we may recommend U eff = 3 eV for first-principles calculation of the electronic and optical properties of GFCO double perovskite that might have potential in photocatalytic and related solar energy applications.

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Calculation of the band structure, carrier effective mass, and the optical absorption properties of GaSbBi alloys

Cited by 12 publications

References 25 publications

Electronic structure and elastic properties of Cd16Se15Te solid state solution: first principles study

Electronic structure and elastic properties of Cd16Se15Te solid state solution: first principles study

Electronic band structure of cubic solid-state CdTe_1�xSe_x solutions

First-principles calculation of the electronic and optical properties of Gd2FeCrO6 double perovskite: Effect of Hubbard U parameter

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Calculation of the band structure, carrier effective mass, and the optical absorption properties of GaSbBi alloys

Cited by 12 publications

References 25 publications

Electronic structure and elastic properties of Cd16Se15Te solid state solution: first principles study

Electronic structure and elastic properties of Cd16Se15Te solid state solution: first principles study

Electronic band structure of cubic solid-state CdTe1�xSex solutions

First-principles calculation of the electronic and optical properties of Gd2FeCrO6 double perovskite: Effect of Hubbard U parameter

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Electronic band structure of cubic solid-state CdTe_1�xSe_x solutions