First-principles study of structural, electronic, elastic, and optical properties of the tetragonal AInS2 (A=K, Rb, Cs) chalcogenides

Bouchenafa, M.; Bourourou, Y.; Khelefhoum, A; Boulebda, H.; Fadla, Mohamed Abdelilah; Benmakhlouf, A.; Maabed, S.; Halit, Mohamed; Sidoumou, M.

doi:10.1016/j.cocom.2022.e00644

Cited by 3 publications

(1 citation statement)

References 36 publications

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“…19,20 These compounds are also direct band-gap semiconductors and the effective regulation of the band gap is achieved by changing the type of cations in the order K → Rb → Cs. 47 The synthesis of 1 implies that the band gap of this compound system can be further regulated by changing the composition of the CBA and T2 cluster, which provides a reference for the synthesis of T2 cluster-based 2-D metal chalcogenides with different band gaps. In addition, wide-band-gap semiconductors have garnered considerable attention owing to their diverse applications such as thin-film transistors, transparent contacts, and high-power devices.…”

Section: Electronic Structure Calculationsmentioning

confidence: 99%

(C₆H₁₅N₃)_1.3(NH₄)_1.5H_1.5In₃SnS₈: a layered metal sulfide based on supertetrahedral T2 clusters with photoelectric response and ion exchange properties

Yang,

Wen,

Yang

et al. 2024

Dalton Trans.

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Section: Electronic Structure Calculationsmentioning

confidence: 99%

(C₆H₁₅N₃)_1.3(NH₄)_1.5H_1.5In₃SnS₈: a layered metal sulfide based on supertetrahedral T2 clusters with photoelectric response and ion exchange properties

Yang,

Wen,

Yang

et al. 2024

Dalton Trans.

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Theoretical investigation of the structural, electronic, elastic and optical properties of the ternary monoclinic compounds KGaQ2 (Q = S, Se and Te)

et al. 2023

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Ultraviolet active novel chalcogenides BAlTe₂ (B = Rb, Cs): the structural, optoelectronic, mechanical, and vibrational properties for energy harvesting applications through first principles approach

Fatima,

Khalil,

Hussain

et al. 2024

Opt. Mater. Express

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In this study, ternary aluminum-based chalcogenide materials are discussed since these are found to be very appealing for multifunction devices. Here, the structural, optoelectronic, mechanical, and vibrational properties of RbAlTe2 and CsAlTe2 are observed via density functional theory (DFT). An indirect energy band gap is noted to be increased from 1.33 eV to 1.96 eV for RbAlTe2 and 1.28 eV to 1.83 eV for CsAlTe2 by employing improved functional as modified by Trans and Blaha. The calculated formation energy appears to be decreasing, such as -4.39 and -3.83 eV for RbAlTe2 and CsAlTe2, respectively. The investigation of PDOS revealed that Rb-d, Cs-p, Al-p/s, and Te-p orbitals are located prominently and contribute mainly to boosting the conduction mechanism. The optical results declare CsAlTe2 as the strongest absorptive substance, which may be used to devise optoelectronic and photovoltaic devices. Moreover, six independent elastic constants show that these are mechanically stable materials, their brittle nature is confirmed by obeying Born’s stability requirements. According to the density functional perturbation theory (DFPT) approach used for analyzing phonon dispersion, there is no imaginary phonon frequency in both cases (RbAlTe2 and CsAlTe2). The overall results show that the studied materials are potential candidates for applications in photovoltaic and optoelectronic devices.

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First-principles study of structural, electronic, elastic, and optical properties of the tetragonal AInS2 (A=K, Rb, Cs) chalcogenides

Cited by 3 publications

References 36 publications

(C₆H₁₅N₃)_1.3(NH₄)_1.5H_1.5In₃SnS₈: a layered metal sulfide based on supertetrahedral T2 clusters with photoelectric response and ion exchange properties

(C₆H₁₅N₃)_1.3(NH₄)_1.5H_1.5In₃SnS₈: a layered metal sulfide based on supertetrahedral T2 clusters with photoelectric response and ion exchange properties

Theoretical investigation of the structural, electronic, elastic and optical properties of the ternary monoclinic compounds KGaQ2 (Q = S, Se and Te)

Ultraviolet active novel chalcogenides BAlTe₂ (B = Rb, Cs): the structural, optoelectronic, mechanical, and vibrational properties for energy harvesting applications through first principles approach

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First-principles study of structural, electronic, elastic, and optical properties of the tetragonal AInS2 (A=K, Rb, Cs) chalcogenides

Cited by 3 publications

References 36 publications

(C6H15N3)1.3(NH4)1.5H1.5In3SnS8: a layered metal sulfide based on supertetrahedral T2 clusters with photoelectric response and ion exchange properties

(C6H15N3)1.3(NH4)1.5H1.5In3SnS8: a layered metal sulfide based on supertetrahedral T2 clusters with photoelectric response and ion exchange properties

Theoretical investigation of the structural, electronic, elastic and optical properties of the ternary monoclinic compounds KGaQ2 (Q = S, Se and Te)

Ultraviolet active novel chalcogenides BAlTe2 (B = Rb, Cs): the structural, optoelectronic, mechanical, and vibrational properties for energy harvesting applications through first principles approach

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Product

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About

(C₆H₁₅N₃)_1.3(NH₄)_1.5H_1.5In₃SnS₈: a layered metal sulfide based on supertetrahedral T2 clusters with photoelectric response and ion exchange properties

(C₆H₁₅N₃)_1.3(NH₄)_1.5H_1.5In₃SnS₈: a layered metal sulfide based on supertetrahedral T2 clusters with photoelectric response and ion exchange properties

Ultraviolet active novel chalcogenides BAlTe₂ (B = Rb, Cs): the structural, optoelectronic, mechanical, and vibrational properties for energy harvesting applications through first principles approach