Systematic study of optoelectronic and transport properties of cesium lead halide (Cs2PbX6; X=Cl, Br, I) double perovskites for solar cell applications

Hussain, Muhammad; Rashid, Muhammad; Ali, Awais; Bhopal, Muhammad Fahad; Bhatti, Arshad Saleem

doi:10.1016/j.ceramint.2020.05.235

Cited by 59 publications

(14 citation statements)

References 52 publications

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“…The electrostatic force of valence electrons in the nucleus will weaken with the increase of atomic radius, which will reduce the energy between the valence band and conduction band. Therefore, for the narrow bandgaps, only a small amount of incident energy is needed to excite the bound electron guide band to move to the free conduction state 49,50 . Almost all the bandgap transitions of these compounds occur in the mixed state from the X‐p and Pt‐d orbital of the conduction band to the X‐p orbital of the valence band.…”

Section: Resultsmentioning

confidence: 99%

DFT study of X‐site ion substitution doping of Cs ₂ PtX ₆ on its structural and electronic properties

Liu

Zhao

et al. 2022

Intl J of Energy Research

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Summary The stability and toxicity of perovskite solar cells are still preventing full industrialization. Therefore, lead‐free all‐inorganic double perovskite materials have become the focus of research in recent years. Our group proposed a new narrow bandgap lead‐free double perovskite solar cell using a high‐quality Cs2PtI6 film. In this paper, for the purpose of exploring the trend in the bandgap and stability of the perovskite‐derived Cs2PtI6 substituted by halogen ions, we performed a first‐principles investigation based on density functional theory to study the structural and electronic properties of Cs2PtI6−yCly, Cs2PtI6−yBry, Cs2PtBr6−yCly (y = 0, 1, 2, 3, 4, 5, 6). The calculated structural parameters revealed a good mechanical stability for all these compounds, and the trend in the formation energy indicated that the substitution of I− with Cl− and Br− can significantly reduce the energy and improve the thermodynamic stability. Through a comparative analysis of the electronic properties of Cs2PtX6 (X = Cl, Br, I), we found that the substitutional doping of halogen ions can effectively adjust the bandgap and show an obvious change trend. The present study may demonstrate an effective theoretical guidance for preparing lead‐free all‐inorganic perovskite solar cell materials with appropriate bandgap and excellent stability.

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Section: Resultsmentioning

confidence: 99%

DFT study of X‐site ion substitution doping of Cs ₂ PtX ₆ on its structural and electronic properties

Liu

Zhao

et al. 2022

Intl J of Energy Research

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“…Thus, there is a strong drive toward further exploration of different classes of MHPs beyond common Pb-based and Sn-based 3D perovskites. Recently, high Seebeck coefficients − and higher stability , have been anticipated for the newly emerging double perovskites, including Cs 2 AgBiX 6 (X = Cl, Br), CsInAgX 6 , Cs 2 PbX 6 (X = Cl, Br, I), Cs 2 GeMnX 6 (X = Cl, Br), Cs 2 GeNiX 6 (X= Cl, Br), A 2 AgTlCl 6 (A = Rb, Cs), and Cs 2 BCl 6 (B = Se, Te) . Some other lead-free MHPs were also predicted to have promising TE properties, such as CsTmCl 3 , as well as the chalcogenide perovskite-like analogue BaZrS 3 .…”

Section: Discussionmentioning

confidence: 99%

Metal Halide Perovskites as Emerging Thermoelectric Materials

Ren

Djurišić

et al. 2021

ACS Energy Lett.

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In addition to the broadly anticipated use of metal halide perovskites in photovoltaics and light-emitting devices, they also hold a great promise as cost-effective thermoelectrics, as they may offer an ultra-low thermal conductivity combined with a high Seebeck coefficient. This Review summarizes the recent advances in theoretical analysis and experimental studies of the thermoelectric properties of these materials, with a particular focus on organic–inorganic (hybrid) halide perovskites and low-dimensional analogues. After a short introduction of figures of merits of thermoelectric materials, we consider measurement methods used to characterize thermoelectric materials and outline some difficulties in applying those methods to perovskites, since accurate measurements are essential for further progress of this emerging research area. We then outline in detail the current progress achieved in metal halide perovskite thermoelectrics and offer a detailed discussion of possible strategies to resolve the discrepancy between their high theoretically predicted ZT values (1–2 at room temperature) and still rather low (below 0.2) experimental values.

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“…Over the past decades, the sources of fossil fuels diminish and energy demand increased due to the significant economic and population growth. Hence, the scientific communities have pushed to find alternatives to fossil fuel sources to limit climate change and for the use of endless energy sources 1‐5 . Solar energy is endless, clean and the cheapest power source in history 1‐3,6 .…”

Section: Introductionmentioning

confidence: 99%

“…Hence, the scientific communities have pushed to find alternatives to fossil fuel sources to limit climate change and for the use of endless energy sources 1‐5 . Solar energy is endless, clean and the cheapest power source in history 1‐3,6 . Therefore, solar energy is the long‐term and cheap replacement of electricity produced from crude oil 1,4 .…”

Section: Introductionmentioning

confidence: 99%

Importance of spin‐orbit coupling on photovoltaic properties of Pb‐free vacancy ordered double perovskites halides X ₂ TeY ₆ ( X = Cs , Rb , and Y = I , Br ,
Dahbi
¹
,
Tahiri
²
,
Bounagui
³

et al. 2022
Intl J of Energy Research
60
0
3
0
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Summary In this paper, the crystal structures, thermodynamic stability, electronic densities of states, band structures, and optical properties of the nontoxic Pb‐free vacancy ordered double perovskites halides X2TeY6 (X = Cs, Rb, and Y = I, Br, Cl) were investigated using first‐principles calculations. It was found that at Γ point, the conduction band splits into two bands upon inclusion of spin‐orbit coupling (SOC) interaction for X2TeY6 compound. Besides, the highest occupied molecular orbital is unchanged for all studied compounds except that of X2TeI6, which is shifted from W to X point. Our findings appear to be well supported by the experimental data (Annalise E. Maughan et al., J Am Chem Soc. 2016;138:8453‐8464). This shows a contradiction with the theoretical work found by Malak Azmat Ali et al., Int. J. Energy Res. 2020;45:8448‐8455. Hence, the inclusion of SOC is crucial for the correct characterization of the electronic properties of the X2TeY6 compound. Otherwise, the absorption coefficients shift to the visible region by the substitution of Cl by Br and I ions. Thus, the excellent absorption coefficients percentages of Cs2TeI6 (62%‐75%) and Rb2TeI6 (57%‐76%) along the visible region, their suitable forbidden bands (1.422 eV for Cs2TeI6, and 1.469 eV for Rb2TeI6) and their high stabilities make both Cs2TeI6 and Rb2TeI6 as new potential candidates' compounds for single‐junction solar cells.

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Systematic study of optoelectronic and transport properties of cesium lead halide (Cs2PbX6; X=Cl, Br, I) double perovskites for solar cell applications

Cited by 59 publications

References 52 publications

DFT study of X‐site ion substitution doping of Cs ₂ PtX ₆ on its structural and electronic properties

DFT study of X‐site ion substitution doping of Cs ₂ PtX ₆ on its structural and electronic properties

Metal Halide Perovskites as Emerging Thermoelectric Materials

Importance of spin‐orbit coupling on photovoltaic properties of Pb‐free vacancy ordered double perovskites halides X ₂ TeY ₆ ( X = Cs , Rb , and Y = I , Br ,
Dahbi
¹
,
Tahiri
²
,
Bounagui
³

et al. 2022
Intl J of Energy Research
60
0
3
0
View full text Add to dashboard Cite

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Systematic study of optoelectronic and transport properties of cesium lead halide (Cs2PbX6; X=Cl, Br, I) double perovskites for solar cell applications

Cited by 59 publications

References 52 publications

DFT study of X‐site ion substitution doping of Cs 2 PtX 6 on its structural and electronic properties

DFT study of X‐site ion substitution doping of Cs 2 PtX 6 on its structural and electronic properties

Metal Halide Perovskites as Emerging Thermoelectric Materials

Importance of spin‐orbit coupling on photovoltaic properties of Pb‐free vacancy ordered double perovskites halides X 2 TeY 6 ( X = Cs , Rb , and Y = I , Br , Dahbi1, Tahiri2, Bounagui3 et al. 2022Intl J of Energy Research60030View full textAdd to dashboardCite

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DFT study of X‐site ion substitution doping of Cs ₂ PtX ₆ on its structural and electronic properties

DFT study of X‐site ion substitution doping of Cs ₂ PtX ₆ on its structural and electronic properties

Importance of spin‐orbit coupling on photovoltaic properties of Pb‐free vacancy ordered double perovskites halides X ₂ TeY ₆ ( X = Cs , Rb , and Y = I , Br ,
Dahbi
¹
,
Tahiri
²
,
Bounagui
³

et al. 2022
Intl J of Energy Research
60
0
3
0
View full text Add to dashboard Cite