Anion replacement effect on the physical properties of metal halide double perovskites Cs2AgInX6 (X=F, Cl, Br, I)

Tariq, Muhammad Ali; Ali, Malak Azmat; Laref, A.; Murtaza, G.

doi:10.1016/j.ssc.2020.113929

Cited by 26 publications

(16 citation statements)

References 31 publications

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“…4,5 So, the commercial applications of lead (Pb) perovskites for photovoltaic have attracted a great deal of research interest. 6 However, toxicity and low chemical stability in humid environment 7,8 are two main problems that restrain the fabricated applications of lead contained perovskite solar cells (PSCs). 9 The toxic nature of Pb results health related problems like narcosis and irritation of sensory organs.…”

Section: Introductionmentioning

confidence: 99%

“…According to the recent report these materials exhibit power conversion efficiencies (PCEs) of 24.2% 3 with stunning photovoltaic properties like tunable direct band gap and excellent optical absorption 4,5 . So, the commercial applications of lead (Pb) perovskites for photovoltaic have attracted a great deal of research interest 6 . However, toxicity and low chemical stability in humid environment 7,8 are two main problems that restrain the fabricated applications of lead contained perovskite solar cells (PSCs) 9 .…”

Section: Introductionmentioning

confidence: 99%

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The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

et al. 2020

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The structural, electronic, magnetic, optical and thermoelectric properties of anti-fluorite Cs 2 NbI 6 were investigated using full potential augmented plane wave method of density functional theory. Structurally, Cs 2 NbI 6 was found to be cubic in ground state from values of tolerance factor (1.04) and formation energy (−22.3 eV). While, it's ferromagnetic nature was predicted from volume optimization process. In spin down channel, the compound was explored as indirect band gap (E g(Γ-X) = 1.97 eV) semiconductor, while it changes to metallic in upper spin channel. Nb-d and I-p states were exposed as the main cause of spin dependent electronic nature (half-metallicity). The origin of magnetism in Cs 2 NbI 6 was explained on basis of crystal field theory. The calculated magnetic moment (1.001 μ B) was found in reasonable agreement with experimental value. The optimum absorption and optical conductivity spectra in semiconductor state explored Cs 2 NbI 6 as suitable for optoelectronic devices. Furthermore, the transport properties were calculated using BoltzTrap code. The nature of carriers was predicted as n type from negative values of Seebeck coefficients. Where, the figure of merit (ZT) was found to increase up to 0.85 at 900 K. The present work not only explores Cs 2 NbI 6 as potential optoelectronic and thermoelectric material, but can also inspire more experimental research on this important compound.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

et al. 2020

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“…As a result, absorption edge shifted towards lower energies and majority of incoming radiations are reflected back to the medium of incidence. [ 56 ] Similar compounds like Cs 2 AgCrCl 6 and Cs 2 AgCrBr 6 have n (0) values of 1.80 and 1.96, respectively. [ 57 ]…”

Section: Resultsmentioning

confidence: 99%

Investigation of X₂GaAgCl₆ (X = K, Cs) for Optoelectronic Devices: A Density Functional Theory Study

Nasarullah

Younas

Elqahtani

et al. 2022

Physica Status Solidi (b)

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The electronic, elastic, structural, and optical properties of X2GaAgCl6 (X = K, Cs) are investigated by using the full potential linearized augmented plane wave (FP‐LAPW) method based on density functional theory (DFT). Generalized‐gradient approximation (GGA) is used along modified Becke–Johnson (mBJ) exchange potential. K2GaAgCl6 and Cs2GaAgCl6 reveal the direct bandgap (E g) of 2.57 and 2.63 eV, respectively, at Γ symmetry points. The negative values of formation enthalpy (−1.694 for K2GaAgCl6 and −1.798 for Cs2GaAgCl6) and value of tolerance factor (τ) close to unity (0.82 for K2GaAgCl6 and 0.89 for Cs2GaAgCl6) confirm the stable nature of X2GaAgCl6 (X = Cs, K) compounds in cubic phase. Optical properties such as absorption coefficient α(ω), optical conductivity σ(ω), reflectivity R(ω), extinction coefficient k(ω), refractive index n(ω), and dielectric constants (ε 1 and ε 2) are calculated. The ε 2(ω) spectrum of Cs2GaAgCl6 and K2GaAgCl6 shows highest absorption peaks at 4.8 and 4.9 eV, respectively. The highest absorption is observed from Cs2GaAgCl6 at 7.44 eV and from K2GaAgCl6 at 7.46 eV energies. It is also noted that A2GaAgCl6 (A = K, Cs) compounds are elastically stable, anisotropic, and ductile. Investigation of elastic, structural, and optical properties shows that the compounds M2GaAgCl6 (M = Cs, K) can be potential candidates for optoelectronic applications.

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“…To achieve long‐term material and doping stability, more stable alternatives can be explored, such as Pb‐based MHPs, low‐dimensional MHPs like 2D or 0D structures, and all‐inorganic MHPs (i.e., not containing volatile organic cations). Recent studies have also indicated that double perovskites and other low‐dimensional MHPs could offer higher stability while possessing desirable thermoelectric properties (low κ and high S ), 36,105–108 such as Cs 2 AgBiX 6 , 105 Cs 2 AgInX 6 , 106 Cs 3 Cu 2 I 5 , 36 and some 2D MHPs 107,108 . Here, the main challenge is, again, inventing suitable doping methods to increase their doping levels.…”

Section: Doping Challenges For Advancing Mhp Thermoelectricsmentioning

confidence: 99%

Unlocking the potential of metal halide perovskite thermoelectrics through electrical doping: A critical review

Kim,

Choi,

Lee

et al. 2023

EcoMat

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Over the past decade, metal halide perovskites (MHPs) have received great attention, triggered by the tremendous success of their record‐breaking power conversion efficiency values in solar cells. Recently, there have been significant interests in fully utilizing their unique properties by exploring other device applications including thermoelectrics, which is promising due to their ultralow thermal conductivity and high mobility relative to their competitors among solution‐processable materials. However, the performance of MHP thermoelectrics reported so far falls significantly short of theoretical predictions, as the doping levels achieved to date are typically below the optimum values for maximizing the thermoelectric power factor, indicating the need for effective electrical doping strategies. In this critical review, recent studies aimed at enhancing the thermoelectric properties of MHPs are discussed, with a focus on the relatively under‐explored area of electrical doping in MHPs. The underlying charge transport mechanism and doping effect on transport are also examined. Finally, the challenges facing MHP thermoelectrics are highlighted, and potential research visions for achieving highly efficient thermoelectric conversion based on MHPs are offered.image

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Anion replacement effect on the physical properties of metal halide double perovskites Cs2AgInX6 (X=F, Cl, Br, I)

Cited by 26 publications

References 31 publications

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

Investigation of X₂GaAgCl₆ (X = K, Cs) for Optoelectronic Devices: A Density Functional Theory Study

Unlocking the potential of metal halide perovskite thermoelectrics through electrical doping: A critical review

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Anion replacement effect on the physical properties of metal halide double perovskites Cs2AgInX6 (X=F, Cl, Br, I)

Cited by 26 publications

References 31 publications

The significance of anti‐fluorite Cs 2 NbI 6 via its structural, electronic, magnetic, optical and thermoelectric properties

The significance of anti‐fluorite Cs 2 NbI 6 via its structural, electronic, magnetic, optical and thermoelectric properties

Investigation of X2GaAgCl6 (X = K, Cs) for Optoelectronic Devices: A Density Functional Theory Study

Unlocking the potential of metal halide perovskite thermoelectrics through electrical doping: A critical review

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Product

Resources

About

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

Investigation of X₂GaAgCl₆ (X = K, Cs) for Optoelectronic Devices: A Density Functional Theory Study