Ab initio study for the structural, electronic, magnetic, optical, and thermoelectric properties of<scp>K<sub>2</sub>OsX<sub>6</sub></scp>(X = Cl, Br) compounds

Ullah, Rehan; Ali, Malak Azmat; Murtaza, G.; Khan, Afzal; Mahmood, Asif

doi:10.1002/er.5613

Cited by 48 publications

(38 citation statements)

References 71 publications

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“…The optical energy absorbed in the optical medium during the propagation of light is characterized by the extinction coefficient, κ ( ω ) 63 . From Figure 6 and 7, it can be seen that κ ( ω ) has significant values in the visible energy and ultraviolet regions.…”

Section: Resultsmentioning

confidence: 99%

Structural, electronic and optoelectronic properties of AB ₅ C ₈ ( A = Cu/Ag; B = In and C = S, Se and Te ) compounds

et al. 2020

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Summary Ternary semiconductors AB5C8 (A = Cu/Ag, B = In and C = S, Se or Te) have been investigated. The CuIn5S8 and AgIn5S8 have been synthesize in cubic spinel structure with space group (Fd3m), whereas CuIn5Se8, AgIn5Se8, CuIn5Te8 and AgIn5Te8 have tetragonal structures with space group P‐42m. The relaxed crystal geometry, electrical properties such as electronic band structure and optoelectronic properties are predicted by using full potential method in this work. For the determination of relaxed crystal geometry, the gradient approximation (PBE‐GGA) is used. All the studied compounds are semiconductors based on their band structures in agreement with the experimental results, and their bulk moduli are in the range 35 to 69 GPa. Wide absorption peaks appeared in the visible to ultraviolet energy region indicating good absorption ability of these compounds. Therefore, these semiconductors are an excellent choice for optical devices, electrochemical and photovoltaic cells. These compounds have remarkable characteristics such as direct as well as indirect band gaps with very slight difference between the two, high absorption coefficient, good photo‐stability, easy inter‐conversion between n‐ and p‐type semiconductors and in manufacturing of comparatively cheap homo and hetero junction structures. AB5C8 (A = Cu/Ag; B = In and C = S, Se, Te) compounds have shown high absorption and optical conductivity in the visible region. These compounds have therefore high potential to be used as solar energy harvesting. Also these systems are optical active in the ultraviolet region too therefore can be used for high frequency optoelectronics applications.

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Section: Resultsmentioning

confidence: 99%

Structural, electronic and optoelectronic properties of AB ₅ C ₈ ( A = Cu/Ag; B = In and C = S, Se and Te ) compounds

et al. 2020

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“…A number of researchers carried investigations on materials in A 2 BX 6 group and reported them as excellent absorber to be used in solar cell applications. [4][5][6][7][8][9][10][11][12] Also materials of this group have been reported with excellent thermoelectric properties. [4][5][6][7] Among A 2 BX 6 defective perovskites, Rb/Cs 2 TeI 6 compounds have not been studies at experimental or theoretical level for solar cells and thermoelectric applications.…”

Section: Introductionmentioning

confidence: 99%

“…[4][5][6][7][8][9][10][11][12] Also materials of this group have been reported with excellent thermoelectric properties. [4][5][6][7] Among A 2 BX 6 defective perovskites, Rb/Cs 2 TeI 6 compounds have not been studies at experimental or theoretical level for solar cells and thermoelectric applications. Abriel 13 prepared Rb 2 TeI 6 and reported it with cubic A 2 BX 6 at 340 K. Sidey et al 14 reported lattice constant of Cs 2 TeI 6 as 11.700 Å from his experiment.…”

Section: Introductionmentioning

confidence: 99%

“…These materials are represented by A 2 BX 6 and termed as defective perovskites. A number of researchers carried investigations on materials in A 2 BX 6 group and reported them as excellent absorber to be used in solar cell applications 4‐12 . Also materials of this group have been reported with excellent thermoelectric properties 4‐7 .…”

Section: Introductionmentioning

confidence: 99%

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Optoelectronic and transport properties of Rb/ Cs ₂ TeI ₆ defective perovskites for green energy applications

Ali¹,

Reshak

Murtaza

et al. 2021

Int J Energy Res

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Lead content in perovskite solar cells and other applications is toxic for human health and environment. Therefore, the search alternate materials are required of present era. In this article, we presented physical properties of Rb/Cs 2 TeI 6 defective perovskites for possible solar cell and thermoelectric applications. These compounds were found to be stable in perovskite structure. The band gaps were calculated in close contact to experiments. The optical properties were computed in term of dielectric function, refractive index and optical conductivity. These properties explored suitability of Rb/Cs 2 TeI 6 perovskites for solar cell applications. Also, the high figure of merit (0.687 for Rb 2 TeI 6 and 0.682 for Cs 2 TeI 6 at 1000 K) confirmed position of these compounds in family of efficient thermoelectric materials.

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“…In some cases, the magnetic field is the key factor for refocusing the signal from spintronic terahertz (THz) emitters 23 by spin Hall Effect and the manipulation of spintronic 24 . Transition metal added Heusler alloys CoXMnAs ( X = Ru, Rh) demonstrated a promising ability in spintronic excitation, thermoelectric and thermodynamic properties for energy conversion system, 20 and from Ab initio study, the electronic, magnetic, optical, and thermoelectric characteristics of K 2 OsX 6 ( X = Cl, Br) are well defined, 25 which give the orbital spin coupling a bright side to achieve spintronic injection system. The magneto‐optic sensor which prepared from Fe/Pt spintronic emitter demonstrated the high spatial resolution as 0.2 μm, but the poor magnetic field sensitivity induces the low image contrast 26 .…”

Section: Introductionmentioning

confidence: 99%

Entangled spintronic modulated high‐performance Ce ₂ O ₃ small polaron surface state‐based water splitting cells

Lai

2021

Int J Energy Res

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High-performance spintronic water-splitting devices with high applied power, spintronic population under room temperature have been demonstrated by the Ce 2 O 3 small polaron surface state-based spintronic injection system. Spintronic entanglement tomography decrypts the information about ultrahigh-energy conversion efficiency as high as 140% and the optimal applied voltage 0.682 V.Ce +3 ions demonstrate unpaired d orbital for achieving spin-orbital coupling by accepting the quantum information of angular momentum, spin, and orbital from incident laser light which modulated by ħ + ħ (""), ħ + (− ħ) (#"), ħ -(−ħ) ("#) and (−ħ) + (−ħ) (##) angular momentum. A practical way is been provided for achieving the spintronic entanglement in water splitting devices by describing the correlations between spintronic that interact and then separate. Thus, the quantum computing algorithm is encrypted and well decrypted by spin-orbital coupling. Besides, in this research, we demonstrated an ultrahigh energy conversion water splitting cells with spintronic injection and spintronic entanglement. Comparing with theory power for water splitting, the spintronic entanglement water splitting devices in our research saved 30% power to achieve water splitting and hydrogen generation.

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Ab initio study for the structural, electronic, magnetic, optical, and thermoelectric properties ofK₂OsX₆(X = Cl, Br) compounds

Cited by 48 publications

References 71 publications

Structural, electronic and optoelectronic properties of AB ₅ C ₈ ( A = Cu/Ag; B = In and C = S, Se and Te ) compounds

Structural, electronic and optoelectronic properties of AB ₅ C ₈ ( A = Cu/Ag; B = In and C = S, Se and Te ) compounds

Optoelectronic and transport properties of Rb/ Cs ₂ TeI ₆ defective perovskites for green energy applications

Entangled spintronic modulated high‐performance Ce ₂ O ₃ small polaron surface state‐based water splitting cells

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Ab initio study for the structural, electronic, magnetic, optical, and thermoelectric properties ofK2OsX6(X = Cl, Br) compounds

Cited by 48 publications

References 71 publications

Structural, electronic and optoelectronic properties of AB 5 C 8 ( A = Cu/Ag; B = In and C = S, Se and Te ) compounds

Structural, electronic and optoelectronic properties of AB 5 C 8 ( A = Cu/Ag; B = In and C = S, Se and Te ) compounds

Optoelectronic and transport properties of Rb/ Cs 2 TeI 6 defective perovskites for green energy applications

Entangled spintronic modulated high‐performance Ce 2 O 3 small polaron surface state‐based water splitting cells

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Ab initio study for the structural, electronic, magnetic, optical, and thermoelectric properties ofK₂OsX₆(X = Cl, Br) compounds

Structural, electronic and optoelectronic properties of AB ₅ C ₈ ( A = Cu/Ag; B = In and C = S, Se and Te ) compounds

Structural, electronic and optoelectronic properties of AB ₅ C ₈ ( A = Cu/Ag; B = In and C = S, Se and Te ) compounds

Optoelectronic and transport properties of Rb/ Cs ₂ TeI ₆ defective perovskites for green energy applications

Entangled spintronic modulated high‐performance Ce ₂ O ₃ small polaron surface state‐based water splitting cells