Towards from indirect to direct band gap and optical properties of XYP2 (X=Zn, Cd; Y=Si, Ge, Sn)

Ullah, S. S.; Murtaza, G.; Khenata, R.; Reshak, A.H.; Hayat, Sardar Sikandar; Omran, S. Bin

doi:10.1016/j.physb.2014.02.021

Cited by 15 publications

(5 citation statements)

References 33 publications

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“…Our values of forbidden gaps E g : 1.09eV in ZnSiP 2 and 1.15eV in ZnGeP 2 -are in fairly good agreement with the previous theoretical DF T calculations [27,29,33,34], however their width is underestimated in comparison with experiment [1]. This is a well-known problem for the Kohn-Sham states in semiconductors and insulators in DF T .…”

Section: Band Structure Of Znsipsupporting

confidence: 90%

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First-principle Calculations of Electron-Phonon Interactions in $A^{II}B^{IV}C^{V}_2$ Crystals

Tyuterev

2019

Preprint

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Ab − initio probabilities of phonon-assisted intervalley scattering of electrons in the conduction bands of ternary chalcopyrite compounds ZnSiP 2 and ZnGeP 2 between the central Γ minima and the lowest lateral minima (valleys) at T and N points have been calculated using the density functional theory. The equilibrium parameters of crystal structures, spectra of electrons and phonons are calculated self-consistently and are in fairly good agreement with the experiment and available theoretical calculations. The electron-phonon coupling constants with short-wave (inter-valley) phonons in the chalcopyrite phosphides are close to their values in Si, Ge and in binary analog GaP .

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Section: Band Structure Of Znsipsupporting

confidence: 90%

“…Our calculated energy spectra of ZnSiP 2 and ZnGeP 2 Fig. 2 reveal the topological structure which is in a good overall agrement with other calculations [27,33,34,35,30]. The valence band maximum (V BM ) and the conduction band minimum (CBM ) are located at the center of Brillouin zone Γ in both compounds.…”

Section: Band Structure Of Znsipsupporting

confidence: 79%

First-principle Calculations of Electron-Phonon Interactions in $A^{II}B^{IV}C^{V}_2$ Crystals

Tyuterev

2019

Preprint

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“…Band gap (eV) HSE (Exp.) GaN a = b = c = 4.512 (4.50) 1.954 (1.949) 3.12 (3.30 [20] ) GaP a = b = c = 5.483 (5.45) 2.374 (2.360) 2.32 (2.34 [21] ) GaAs a = b = c = 5.695 (5.65) 2.466 (2.448) 1.35 (1.52 [20] ) GaSb a = b = c = 6.154 (6.10) 2.665 (2.640) 0.79 (0.81 [20] ) ZnGeN valence orbits overlap and hybridize, leading to the formation of bounding and anti-bounding states. As shown in Figs.…”

Section: Crystalmentioning

confidence: 99%

Origin of the anomalous trends in band alignment of GaX/ZnGeX₂ (X = N, P, As, Sb) heterojunctions

et al. 2019

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Utilizing first-principles band structure method, we studied the trends of electronic structures and band offsets of the common-anion heterojunctions GaX/ZnGeX 2 (X = N, P, As, Sb). Here, ZnGeX 2 can be derived by atomic transmutation of two Ga atoms in GaX into one Zn atom and one Ge atom. The calculated results show that the valence band maximums (VBMs) of GaX are always lower in energy than that of ZnGeX 2 , and the band offset decreases when the anion atomic number increases. The conduction band minimums (CBMs) of ZnGeX 2 are lower than that of GaX for X = P, As, and Sb, as expected. However, surprisingly, for ZnGeN 2 , its CBM is higher than GaN. We found that the coupling between anion p and cation d states plays a decisive role in determining the position of the valence band maximum, and the increased electronegativity of Ge relative to Ga explains the lower CBMs of ZnGeX 2 for X = P, As, and Sb. Meanwhile, due to the high ionicity, the strong coulomb interaction is the origin of the anomalous behavior for nitrides.

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“…The band gap values may be controlled, which are also desirable options for solar cells, by adjusting the absorber layer characteristics to fit solar radiation spectra with maximum device proficiency [22]. The physical characteristics of ternary Ti 4 SnTe 3 and Ti 4 SnS 3 single crystal development were the subject of thorough DFT research, and the estimated reflectance spectra were related to the outcomes of the experiments [23].…”

Section: Introductionmentioning

confidence: 99%

Cu-based novel transition-metals chalcogenides for advanced optoelectronic and thermoelectric devices: first-principles study

Gul,

Salman Khan,

Rahaman

et al. 2024

Phys. Scr.

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Copper-containing ternary transition-metals chalcogenides semiconductors are remarkable for their potential usage in optical and electronic devices. Here density functional theory calculations are used to study the structural, optoelectronic, and thermoelectric properties of ternary Cu2WZ4 (Z = S, Se) materials. To accurately account for the strongly linked electronic combinations, advanced TB-mBJ approximations were used for these calculations. The formation energies are computed to predict their stability. The predicted band structure features well support the density of states calculations and verify semiconducting behavior in these studied materials. Moreover, for potential employment in optoelectronic devices, we calculated the optical parameters such as the dielectric function's constituents, absorption coefficients, energy loss functions, reflectivity, and refractive index. The thermoelectric results revealed that the materials are suitable for thermoelectric applications. The development of remarkable and integrated semiconductor devices along with their applications would primarily benefit through these investigations.

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Towards from indirect to direct band gap and optical properties of XYP2 (X=Zn, Cd; Y=Si, Ge, Sn)

Cited by 15 publications

References 33 publications

First-principle Calculations of Electron-Phonon Interactions in $A^{II}B^{IV}C^{V}_2$ Crystals

First-principle Calculations of Electron-Phonon Interactions in $A^{II}B^{IV}C^{V}_2$ Crystals

Origin of the anomalous trends in band alignment of GaX/ZnGeX₂ (X = N, P, As, Sb) heterojunctions

Cu-based novel transition-metals chalcogenides for advanced optoelectronic and thermoelectric devices: first-principles study

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Towards from indirect to direct band gap and optical properties of XYP2 (X=Zn, Cd; Y=Si, Ge, Sn)

Cited by 15 publications

References 33 publications

First-principle Calculations of Electron-Phonon Interactions in $A^{II}B^{IV}C^{V}_2$ Crystals

First-principle Calculations of Electron-Phonon Interactions in $A^{II}B^{IV}C^{V}_2$ Crystals

Origin of the anomalous trends in band alignment of GaX/ZnGeX2 (X = N, P, As, Sb) heterojunctions

Cu-based novel transition-metals chalcogenides for advanced optoelectronic and thermoelectric devices: first-principles study

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Origin of the anomalous trends in band alignment of GaX/ZnGeX₂ (X = N, P, As, Sb) heterojunctions