First-principles calculations for optoelectronic properties of AlSb and GaSb under influence of spin–orbit interaction effect

Ali, Malak Azmat; Aleem, H.; Sarwar, B.; Murtaza, G.

doi:10.1007/s12648-019-01489-5

Cited by 19 publications

(23 citation statements)

References 45 publications

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α ((), ω) = \frac{4 italicπk ((), ω)}{λ} .

…”

Section: Resultsmentioning

confidence: 99%

“…The absorption capability of Cs 2 NbI 6 to specific wavelength of light can be quantified via calculation of absorption coefficients α(ω), 49 which is the ratio of frequency dependent extension coefficient k(ω) and wavelength 48 : Figure 7B shows the simulated plot of α (ω) as a function of photon energy, which follows almost the same trend as optical conductivity. The absorption plot consists of several peaks ranging from near 1.93 to 8 eV with maximum absorption peak at 2 eV as a result of transition of electrons from valence to the conduction band.…”

Section: Optical Propertiesmentioning

confidence: 99%

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The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

et al. 2020

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The structural, electronic, magnetic, optical and thermoelectric properties of anti-fluorite Cs 2 NbI 6 were investigated using full potential augmented plane wave method of density functional theory. Structurally, Cs 2 NbI 6 was found to be cubic in ground state from values of tolerance factor (1.04) and formation energy (−22.3 eV). While, it's ferromagnetic nature was predicted from volume optimization process. In spin down channel, the compound was explored as indirect band gap (E g(Γ-X) = 1.97 eV) semiconductor, while it changes to metallic in upper spin channel. Nb-d and I-p states were exposed as the main cause of spin dependent electronic nature (half-metallicity). The origin of magnetism in Cs 2 NbI 6 was explained on basis of crystal field theory. The calculated magnetic moment (1.001 μ B) was found in reasonable agreement with experimental value. The optimum absorption and optical conductivity spectra in semiconductor state explored Cs 2 NbI 6 as suitable for optoelectronic devices. Furthermore, the transport properties were calculated using BoltzTrap code. The nature of carriers was predicted as n type from negative values of Seebeck coefficients. Where, the figure of merit (ZT) was found to increase up to 0.85 at 900 K. The present work not only explores Cs 2 NbI 6 as potential optoelectronic and thermoelectric material, but can also inspire more experimental research on this important compound.

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α ((), ω) = \frac{4 italicπk ((), ω)}{λ} .

…”

Section: Resultsmentioning

confidence: 99%

Section: Optical Propertiesmentioning

confidence: 99%

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

et al. 2020

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“…One possible reason is the neglect of SOC given that the compound contains heavy element Sb. Indeed, gap reduction resulted from the SOC has been reported in the bulk AlSb 36 . As can be seen in Fig.…”

Section: Resultsmentioning

confidence: 79%

Excitonic Instability and Electronic Property of Two-dimensional AlSb Limit

Dong,

2021

Preprint

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Motivated by the recent synthesis of two-dimensional monolayer AlSb, we theoretically investigate its ground state and electronic properties using the first-principles calculations coupled with Bethe-Salpeter equation. An excitonic instability is revealed as a result of larger exciton binding energy than the corresponding one-electron energy gap by ∼0.1 eV, which is an indicative of a many-body ground state accompanied by spontaneous exciton generation. Including the spin-orbit coupling is proven to be a must to correctly predict the ground state. At room temperature, the two-dimensional monolayer AlSb is a direct gap semiconductor with phonon-limited electron and hole mobilities both around 1700 cm 2 /V•s. These results show that monolayer AlSb may provide a promising platform for realization of the excitonic insulator and for applications in the next-generation electronic devices.

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“…Electron therefore finds itself in the magnetic field of the nuclear current loop. Spin magnetic moment of the electron interacts with the magnetic field established by the orbital motion of the nucleus followed by the elimination of degeneracy . Therefore, addition of the SOC effect results in splitting of the electronic states.…”

Section: Resultsmentioning

confidence: 99%

A theoretical study of the structural, thermoelectric, and spin‐orbit coupling influenced optoelectronic properties of CsTmCl₃ halide perovskite

Ali

Alam

Ali

et al. 2019

Int J of Quantum Chemistry

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This first principles study explores the structural, electronic, optical, and thermoelectric properties of the CsTmCl3 halide perovskite using density functional theory. The structural and thermoelectric properties are calculated without considering the spin‐orbit coupling (SOC), while both the electronic and optical properties are calculated with and without the SOC effect. A comparison of the results obtained with and without SOC reveals that inclusion of the SOC effect reduces the band gap from 1.18 to 0.99 eV due to shifting of the Tm‐d states toward the Fermi level. However, direct nature of the band gap remains the same in both the cases. The effect of SOC on the optical properties is, however, only visible in shifting of the third characteristic peak to lower energies. Strong optical absorption in the visible and ultraviolet regions shows effectiveness of CsTmCl3 in the optical devices working in these regions. Moreover, the calculated transport properties reveal CsTmCl3 as a useful thermoelectric material at room temperature.

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First-principles calculations for optoelectronic properties of AlSb and GaSb under influence of spin–orbit interaction effect

Cited by 19 publications

References 45 publications

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

Excitonic Instability and Electronic Property of Two-dimensional AlSb Limit

A theoretical study of the structural, thermoelectric, and spin‐orbit coupling influenced optoelectronic properties of CsTmCl₃ halide perovskite

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First-principles calculations for optoelectronic properties of AlSb and GaSb under influence of spin–orbit interaction effect

Cited by 19 publications

References 45 publications

The significance of anti‐fluorite Cs 2 NbI 6 via its structural, electronic, magnetic, optical and thermoelectric properties

The significance of anti‐fluorite Cs 2 NbI 6 via its structural, electronic, magnetic, optical and thermoelectric properties

Excitonic Instability and Electronic Property of Two-dimensional AlSb Limit

A theoretical study of the structural, thermoelectric, and spin‐orbit coupling influenced optoelectronic properties of CsTmCl3 halide perovskite

Contact Info

Product

Resources

About

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

A theoretical study of the structural, thermoelectric, and spin‐orbit coupling influenced optoelectronic properties of CsTmCl₃ halide perovskite