Optoelectronic behavior of ZnS compound and its alloy: A first principle approach

Adewale, Akeem Adekunle; Chik, Abdullah; Adam, Tijjani; Majekodunmi, Joshua T.; Durowoju, Mondiu Ọlayinka

doi:10.1016/j.mtcomm.2021.102077

Cited by 9 publications

(15 citation statements)

References 55 publications

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“…The density of states (DOS) gives useful information regarding the electron transition from the valence to the conduction band while also forecasting the possession of an electronic orbital in the electronic band structure over an energy interval. DOS of a material can easily vary due to the presence of a substitute or dopant element, which results in either improved or degraded device performance [46,47]. The plots of DOS for Cs 2 GeX 6 (X = Cl, I) are shown in Figs.…”

Section: Density Of Statesmentioning

confidence: 99%

“…[19] their ν values are greater than 0.26. Cauchy's pressure (P C ), Pugh's ratio (R P ), and Frantsevich's ratio (R F ) can be used to determine the material's brittleness or ductility [19,47]. If the material's Cauchy pressure is negative, it is brittle; otherwise, it is ductile [55].…”

Section: Mechanical Propertiesmentioning

confidence: 99%

“…Frantsevich's ratio (R F ) is the ratio of shear modulus to the bulk modulus and is also known as the inverse of Pugh's ratio, as expressed in (16). Materials is said to be considered brittle if R F > 0.571, otherwise its a ductile [47,56]. Frantsevich's ratio value of Cs 2 MnCl 6 is greater than 0.571 for both GGA-PBE and PBESol, which confirms the brittleness of the material, as do its ν, P C , and R P results.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

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Ab Initio Study of the Physical Properties of Cs-Based Double Perovskites Cs₂AX₆ (A = Ge, Mn; X = Cl, I)

Yahaya,

Yahya,

Ahmed

et al. 2024

Acta Phys. Pol. A

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Device applications in magnetic media, spintronics, oxygen membranes, sensors, etc., are some of the uses of ferrite materials. In this work, we have studied the structural, electronic, magnetic, mechanical, and thermoelectric properties of Cs-based double perovskites Cs2AX6 (A = Ge, Mn; X = Cl, I), using Quantum Espresso with generalized gradient approximation Perdew-Burke-Ernzerhof and Perdew-Burke-Ernzerhof in solids exchange-correlation functionals. The band structure results show that Cs2GeCl6 and Cs2MnCl6 are semiconductors with direct band gaps. However, there are bands crossing observed for Cs2GeI6 from the conduction band minimum to the valence band maximum, indicating the metallic nature of the material. Moreover, Cs2MnI6 has magnetic properties; it exhibits a metallic nature in the spin-up state and a semiconductor nature in the spin-down state, suggesting that it can be used in spintronics applications. The calculated total magnetic moment of Cs2MnCl6 is 3.0µB (for both Perdew-Burke-Ernzerhof and Perdew-Burke-Ernzerhof in solids), while for Cs2MnI6, the calculated total magnetic moments are 3.02µB and 3.06µB, for Perdew-Burke-Ernzerhof and Perdew-Burke-Ernzerhof in solids exchange-correlation functionals, respectively. The results of the mechanical properties calculations show that Cs-based double perovskites Cs2AX6 (A = Ge, Mn; X = Cl, I) are mechanically stable. Cauchy's pressure and Poisson's, Frantsevich's, and Pugh's ratios of the studied materials confirm that Cs2MnCl6 is brittle, while the remaining studied double perovskite materials are ductile. Electrical conductivity, thermal conductivity, Seebeck coefficients, power factor, and figure of merit are the thermoelectric parameters analyzed in this study. Seebeck coefficients, electrical conductivity, and power factor increase with the rise in temperature, and Cs2MnX6 (X = Cl, I) double perovskite materials have higher values of electrical conductivity than Cs2GeX6 (X = Cl, I). All the studied materials have positive type conductivity due to their positive Seebeck coefficient values.

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Section: Density Of Statesmentioning

confidence: 99%

Section: Mechanical Propertiesmentioning

confidence: 99%

Section: Mechanical Propertiesmentioning

confidence: 99%

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Ab Initio Study of the Physical Properties of Cs-Based Double Perovskites Cs₂AX₆ (A = Ge, Mn; X = Cl, I)

Yahaya,

Yahya,

Ahmed

et al. 2024

Acta Phys. Pol. A

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“…Also Rb 2 SeBr 6 has higher ε 2 (0) values than Rb 2 SeCl 6 for all hydrostatic pressures utilized in the computation. The increased dielectric constant values of Rb 2 SeCl 6 /Br 6 double perovskite materials make them suitable for use in electrostatic capacitors such as New Paradigm Super (NPS) capacitors [30]. When developing electrical devices, greater and lower dielectric constant values are critical.…”

Section: Optical Propertiesmentioning

confidence: 99%

“…The optical conductivity (Re (σ)) demonstrates the generation of free electrons due to incoming energy absorption, with a maximum value of 7 eV. The incident energy absorption creates free carriers, resulting in an advancing current [10,30]. Figure 11 shows the optical conductivity (Re (σ)) of Rb 2 SeCl 6 /Br 6 under hydrostatic pressure from 0 to 8 GPa, which rises with increase in pressure, like several other optical characteristics of the studied double perovskite materials.…”

Section: Optical Propertiesmentioning

confidence: 99%

Effect of hydrostatic pressure on opto-electronic, elastic and thermoelectric properties of the double perovskites Rb2SeX6(X=Cl,Br): a DFT study

Yahaya,

Yahya,

Rahmon

2024

Afr. Sci. Rep.

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Double perovskites find applications across a diverse range of situations and varying pressure conditions. In this work, Quantum ESPRESSO code with a plane wave basis set was used to study the opto-electronic, elastic, and thermoelectric properties of Rb2SeX6 (X=Cl, Br) double perovskites under hydrostatic pressure (0 - 8 GPa). Perdew-Burke-Ernzerhof for Solids (PBESol) with generalized gradient approximation (GGA) was used as exchange-correlation functional. The band gap values of the materials decrease under hydrostatic pressure. Rb2SeCl6 has a band gap value of 2.44 eV at 0 GPa, 2.21 eV at 2 GPa. Above 2 GPa, the material has a metallic nature. Rb2SeBr6 has a band gap value of 1.56 eV at 0 GPa, but has a metallic nature under hydrostatic pressure (2 GPa to 8 GPa). The optical properties results indicate that the materials exhibit maximum absorption, high reflectivity, low optical loss in the visible and ultraviolet regions, good optical conductivity, and a refractive index suitable for use in opto-electronic applications. The materials are confirmed to be mechanically stable under all the hydrostatic pressure values studied. Electrical conductivity, thermal conductivity, and Seebeck coefficient (S ) values of the studied materials increase with an increase in hydrostatic pressure and temperature. The maximum value of S for Rb2SeBr6 is 0.248 x 103 (m V/k), while for Rb2SeCl6, maximum S = 0.175 x 103 (m V/k). The positive values of S suggest that the predominant charge carriers of Rb2SeCl6/Br6 are holes. Also, Rb2SeBr6 has a figure of merit (ZT) value of 3.44, while for Rb2SeCl6, ZT = 1.07. Since the values of ZT are greater than unity, the two double perovskite materials have good ZT values for thermoelectric device engineering. The results also suggest that Rb2SeBr6 is a better thermoelectric material than Rb2SeCl6.

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Influence of concentration on optical and structural properties of zinc sulfide films using spray pyrolysis technique

Abbood,

Ali

2024

J Opt

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Optoelectronic behavior of ZnS compound and its alloy: A first principle approach

Cited by 9 publications

References 55 publications

<i>Ab Initio</i> Study of the Physical Properties of Cs-Based Double Perovskites Cs₂AX₆ (A = Ge, Mn; X = Cl, I)

<i>Ab Initio</i> Study of the Physical Properties of Cs-Based Double Perovskites Cs₂AX₆ (A = Ge, Mn; X = Cl, I)

Effect of hydrostatic pressure on opto-electronic, elastic and thermoelectric properties of the double perovskites Rb<sub>2</sub>SeX<sub>6</sub>(X=Cl,Br): a DFT study

Influence of concentration on optical and structural properties of zinc sulfide films using spray pyrolysis technique

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Optoelectronic behavior of ZnS compound and its alloy: A first principle approach

Cited by 9 publications

References 55 publications

<i>Ab Initio</i> Study of the Physical Properties of Cs-Based Double Perovskites Cs2AX6 (A = Ge, Mn; X = Cl, I)

<i>Ab Initio</i> Study of the Physical Properties of Cs-Based Double Perovskites Cs2AX6 (A = Ge, Mn; X = Cl, I)

Effect of hydrostatic pressure on opto-electronic, elastic and thermoelectric properties of the double perovskites Rb<sub>2</sub>SeX<sub>6</sub>(X=Cl,Br): a DFT study

Influence of concentration on optical and structural properties of zinc sulfide films using spray pyrolysis technique

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<i>Ab Initio</i> Study of the Physical Properties of Cs-Based Double Perovskites Cs₂AX₆ (A = Ge, Mn; X = Cl, I)

<i>Ab Initio</i> Study of the Physical Properties of Cs-Based Double Perovskites Cs₂AX₆ (A = Ge, Mn; X = Cl, I)