First-principles insight on the electronic and optical properties of Ge-based inorganic perovskites

Liu, Diwen; Sa, Rongjian; Wu, Kechen

doi:10.7567/1882-0786/ab2a1b

Cited by 12 publications

(4 citation statements)

References 44 publications

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“…For exploring their potential application in PV, the bandgap assessment for compositional variation supports the use of fully inorganic lead‐free Cs 1− y Rb y Ge(Br x I 1− x ) 3 compositions. [ 41–48 ]…”

Section: Methodsmentioning

confidence: 99%

“…For exploring their potential application in PV, the bandgap assessment for compositional variation supports the use of fully inorganic leadfree Cs 1Ày Rb y Ge(Br x I 1Àx ) 3 compositions. [41][42][43][44][45][46][47][48] Based upon the optimal bandgap, it will be suitable to further explore CsGe(Br x I 1Àx ) 3 and Cs 1Àx Rb x GeI 3 , instead of a complex Cs 1Ày Rb y Ge(Br x I 1Àx ) 3 . The crystal structure of CsGeI 6d.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…The bandgap range in different perovskite systems highlights their achievable efficiency. [40][41][42][43][44][45][46][47][48] setup, etc. [49][50][51][52][53][54][55][56][57][58] It is a Poisson-Schrodinger solver in one dimension which iteratively solves coupled electrostatic Poisson's and continuity equations, drift-diffusion equation and generationrecombination profiles, using the Gummel iteration method with Newton-Ralphson substeps alongside the length of the device, at the junction under various illumination and biasing conditions.…”

Section: Simulation Detailsmentioning

confidence: 99%

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Bandgap Assessment of Compositional Variation for Uncovering High‐Efficiency Improved Stable All‐Inorganic Lead‐Free Perovskite Solar Cells

Prabu

Malathi

Kumar

et al. 2023

Physica Status Solidi (a)

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The quest for suitable material technology becomes an imperative aspect of PV energy conversion applications. Pursuing ideal materials or designing efficient PV devices requires a keen understanding of underlying PV action and material properties. These include defect-free, chemically and mechanically stable, semiconductive, and absorption properties, which could be easily tuned, manipulated, and readily fabricated. The candidate for such a futuristic material could be a perovskite solar cell (PSC), which has a dramatically improved performance over the last decade. [4] Recent reports observed a steep rise in efficiency from %3% to %25.5% for Pb-based hybrid perovskites (a combination of MAPbI 3 and FAPbI 3 ). [5][6][7][8] These hybrid compositions of PSC are susceptible to long-term stability issues due to temperature, moisture exposure cycle, lead (Pb)based toxicity, and I-V hysteresis characteristics, which limit or question their practical use. [9][10][11] Therefore, the significant research gap is to find practical solutions to the Pb-toxicity and stability issue while preserving or improving the inherent performance and remarkable photophysical properties. Stability issues in hybrid organic-inorganic perovskite are severe limiting issues, mainly due to hygroscopicity, volatility, and thermal and chemical instability of organic cations. It is likely resolved by replacing the organic part with inorganic-based perovskite. [12] For addressing stability issue, organic cations such as CH 3 NH 3 þ (methylammonium, MA) and (HC(NH 2 ) 2 þ (formamidium, FA) are substituted with inorganic cations such as Cs and Rb. For addressing Pb toxicity issues, Pb is substituted with same group elements Sn and Ge. [13][14][15][16][17][18] The fully inorganic perovskite are continually explored to identify suitable replacements for Pb toxicity and MA stability issues while maintaining perovskite's superior optical properties. The inorganic absorberbased devices of CsPbI 3 have shown efficiency of 20%. [19] These inorganic absorbers perform comparatively with original hybrid organic-inorganic (MAPbI 3 , FAPbI 3 ) perovskites; however, it does not answer the lead presence issue. Sn-replaced Pb perovskites have shown high absorption and optical properties, optimal bandgap, and efficiency around 10% in FASnI 3 devices. This Sn substitution solves the Pb toxicity issues; however, Sn readily goes under oxidation from Sn þ2 to Sn þ4 , which rapidly degrades device performances and further aggravates the stability issues. Literature reports have shown that partial substitution

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Section: Methodsmentioning

confidence: 99%

Section: Simulation Detailsmentioning

confidence: 99%

Section: Simulation Detailsmentioning

confidence: 99%

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Bandgap Assessment of Compositional Variation for Uncovering High‐Efficiency Improved Stable All‐Inorganic Lead‐Free Perovskite Solar Cells

Prabu

Malathi

Kumar

et al. 2023

Physica Status Solidi (a)

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“…In another study [20], CsSnI 3 is reported to have a direct energy bandgap (1.3 eV) and mobility as 400 cm −2 /Vs. However, very few studies are available for Rb-based inorganic perovskites [21][22][23][24].…”

mentioning

confidence: 99%

The effect of B-site alloying on the electronic and opto-electronic properties of RbPbI3: A DFT study

Nyayban¹,

Panda²,

Chowdhury³

2022

Preprint

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Divalent cations mixed lead halide perovskites with enhanced performances, high stabilities, and reduced toxicity are requisite to make persistent progress in perovskite solar cells. However, the mixing strategy is not reported extensively in search of a lead reduced structure. Herein, we report the structural, electronic and optical properties of RbPb 1-x M x I 3 (where, M={Sn,Ge} and x={0.25, 0.50, 0.75}) by alloying the B-site with Sn and Ge, using the density functional theory. The formation enthalpy is estimated for all RbPb 1-x M x I 3 (with x= 0.25, 0.50, 0.75), which confirms stability for all the structures. The energy bandgap and density of states (DOS) have been thoroughly investigated. The energy bandgap decreases with the increasing Sn/Ge contents, the lowest bandgap of 1.850 eV is observed at x = 0.50 in the case of RbPb 1-x Ge x I 3 systems. Further, the effective masses and the binding energy of excitons and spectroscopic limited maximum efficiency (SLME) are also estimated for all the mixed systems. The exciton type is observed to change from Mott-Wannier to Frenkel type with increasing the contents of both Sn and Ge at the B-site. The maximum efficiency of 23% is achieved using an active layer containing an equal admixture of Sn/Ge and Pb. The estimated parameters of both the mixed systems are consistent with the available literature of similar types.

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RbGeI3/CuZnSnSSe/CuInGaSe/CdS tandem solar cell with improved performance and lowered cost

Selmane,

Cheknane,

Gueddouda

et al. 2024

J Mater Sci: Mater Electron

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First-principles insight on the electronic and optical properties of Ge-based inorganic perovskites

Cited by 12 publications

References 44 publications

Bandgap Assessment of Compositional Variation for Uncovering High‐Efficiency Improved Stable All‐Inorganic Lead‐Free Perovskite Solar Cells

Bandgap Assessment of Compositional Variation for Uncovering High‐Efficiency Improved Stable All‐Inorganic Lead‐Free Perovskite Solar Cells

The effect of B-site alloying on the electronic and opto-electronic properties of RbPbI3: A DFT study

RbGeI3/CuZnSnSSe/CuInGaSe/CdS tandem solar cell with improved performance and lowered cost

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