First-principle calculations to investigate structural, electronic and optical properties of MgHfS3

Balogun, Rilwan O.; Olopade, Muteeu A.; Oyebola, Olusola; Adewoyin, Adeyinka D.

doi:10.1016/j.mseb.2021.115405

Cited by 8 publications

(3 citation statements)

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“…al., has reported the highest absorption coefficient 5×10 8 cm −1 at 2.3 eV for perovskite MgHfS 3 . This value is even better than other well known thin film absorbers Figure 9b [52] …”

Section: Special Properties Of Chalcogenide Perovskitesmentioning

confidence: 73%

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Chalcogenide Perovskite, An Emerging Photovoltaic Material: Current Status and Future Perspectives

Raj,

Singh,

Guin

2023

ChemistrySelect

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Chalcogenide perovskite materials came into the picture of photovoltaic technology since 2015. Their admirable structural, electronic and optical properties make them highly promising for solar energy conversion. They have immense potential to solve the stability and toxicity issues of conventional perovskite solar cells. The maximum theoretical power conversion efficiency reported for them is about 30 % which is similar to CH3NH3PbI3 perovskite material. However their application in photovoltaics is limited by several challenges. In this review, we tried to provide an overview of the structural features of the chalcogenide perovskite materials and critically highlighted computational and synthetic accomplishments in this area. Various techniques developed for synthesizing these materials so far, have also been summarized. Along with that, the challenges associated in designing these materials for improved optoelectronic properties are also addressed. Serious research efforts are urgently needed for the realization of the dream of chalcogenide perovskite material based solar cells in terms of optimization of optoelectronic properties, synthetic cost, processing of thin films and application in tandem solar cell devices. This review may facilitate further progress in chalcogenide perovskite material based thin film solar cell in the future.

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“…al., has reported the highest absorption coefficient 5×10 8 cm −1 at 2.3 eV for perovskite MgHfS 3 . This value is even better than other well known thin film absorbers Figure 9b [52] …”

Section: Special Properties Of Chalcogenide Perovskitesmentioning

confidence: 73%

“…Balogun et al., determined the extinction coefficient or attenuation coefficient of MgHfS 3 compound [52] . The maximum peak is observed at 4.7 and then it gets stabilized at 1.4 eV energy level [Figure 13].…”

Section: Special Properties Of Chalcogenide Perovskitesmentioning

confidence: 99%

Chalcogenide Perovskite, An Emerging Photovoltaic Material: Current Status and Future Perspectives

Raj,

Singh,

Guin

2023

ChemistrySelect

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“…Furthermore, the X-ray diffraction, Mössbauer spectroscopy and SQUID magnetometry techniques were applied on RbFeSe 2 , TlFeSe 2 , and TlFeS 2 to instigate their structural, thermodynamic, and magnetic properties [18]. The Balogun et al, studied the electronic and optical properties of direct band-gap (1.43 eV) MgHfS 3 through Quantum Espresso code and revails the best absorption in the visible region [19].…”

Section: Introductionmentioning

confidence: 99%

First principle study of structural, electronic, magnetic, optical and thermal properties of chalcogenides XFeSe₂ (X = Li, Na and K) half metallic compounds

Azam¹,

Nawaz²,

Murtaza³

et al. 2022

Phys. Scr.

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Half-metallic ferromagnets (HMF) are one of the most essential materials for spintronics. The electronic, magnetic, optical and transport properties of hexagonal XFeSe2 (X = Li, Na and K) compounds have been investigated by Wien2K code. The Heisenberg classical model has been used to determine spin polarization. The ferromagnetism is confirmed by the negative exchange energy Δx (pd), exchange constants, and quantum interchange of electrons in strong p-d hybridization. The integer values of total magnetic moment (MT) of 5.0000 µB, 4.9995 µB, and 5.0000 µB per formula unit has further verified the HMF in LiFeSe2, NaFeSe2 and KFeSe2 respectively. Optical properties reveal that the absorption of light energy exist in visible to ultraviolet regions. Moreover, refective index, reflectivity spectrum and optical conductivity are also reported. Lastly, BoltzTraP code was used to explore the influence of electrical and thermal conductivities of electrons spin, potential gradient effect and figure of merit (ZT). Results reveal that the studied compounds are potential candidates for spintronic devices and other energy applications.

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Physical properties of novel double perovskite oxides Ba2XSbO6(X = P, As) by first-principle calculations

Dai,

Liang,

Tang

et al. 2024

Chemical Physics

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First-principle calculations to investigate structural, electronic and optical properties of MgHfS3

Cited by 8 publications

References 56 publications

Chalcogenide Perovskite, An Emerging Photovoltaic Material: Current Status and Future Perspectives

Chalcogenide Perovskite, An Emerging Photovoltaic Material: Current Status and Future Perspectives

First principle study of structural, electronic, magnetic, optical and thermal properties of chalcogenides XFeSe₂ (X = Li, Na and K) half metallic compounds

Physical properties of novel double perovskite oxides Ba2XSbO6(X = P, As) by first-principle calculations

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First-principle calculations to investigate structural, electronic and optical properties of MgHfS3

Cited by 8 publications

References 56 publications

Chalcogenide Perovskite, An Emerging Photovoltaic Material: Current Status and Future Perspectives

Chalcogenide Perovskite, An Emerging Photovoltaic Material: Current Status and Future Perspectives

First principle study of structural, electronic, magnetic, optical and thermal properties of chalcogenides XFeSe2 (X = Li, Na and K) half metallic compounds

Physical properties of novel double perovskite oxides Ba2XSbO6(X = P, As) by first-principle calculations

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First principle study of structural, electronic, magnetic, optical and thermal properties of chalcogenides XFeSe₂ (X = Li, Na and K) half metallic compounds