Candidate replacements for lead in CH3NH3PbI3 from first principles calculations

Gabriel, Joshua J.; Xie, Stephen; Choudhary, Kamal; Sexton, M. C.; Xue, Jiangeng; Hennig, Richard G.

doi:10.1016/j.commatsci.2018.08.015

Cited by 8 publications

(4 citation statements)

References 38 publications

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“…[ 439–442 ] In a different study by Gabriel et al., MAZnI 3 was signified as a perovskite comprising a bandgap ( E g ) value of 1.2 eV and absorption coefficients ranging from 10 4 to 10 5 cm −1 . [ 443 ] At the same time, similar materials based on palladium, cadmium, manganese, and copper have been detected. [ 444,445 ] To take the example of MAPdI 3 , there exists an absorption cut‐off at 1.24 eV and a photoelectric response in the near‐infrared region.…”

Section: Perovskite Solar Cellmentioning

confidence: 99%

Current Development toward Commercialization of Metal‐Halide Perovskite Photovoltaics

Pachaiyappan

et al. 2021

Advanced Optical Materials

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Solar cells based on organometal halide perovskites attract increasing research interest as an excellent source of renewable energy due to their inexpensive process, high power conversion efficiency, and availability of abundant raw material. The basic description, current research targets and status, and future perceptions of perovskite‐based photovoltaics along with the strategies toward the enhancement of both (intrinsic and extrinsic) stabilities of high‐efficiency devices are summarized and analyzed. This review provides the required knowledge for this design by studying various commercialized thin‐film technologies, analyzing large‐scale fabrication methods like physical vapor deposition, chemical vapor deposition, inkjet printing, doctor blading, spray coating, and roll‐to‐roll techniques. Addressing the present threat and opportunities for integrating the new material exploration, devices and large‐scale fabrication is conductive to the successful commercialization of the perovskite solar cells (PVSCs). This article presents the overview of the reports of the latest technological enhancement of cell stability, interfacial modification, replacement of electron and hole transport layers, techniques used for minimizing the lead‐based perovskites toxicity, and large‐scale fabrication. Finally, this provides an emphasis on organometal halide perovskite‐based solid‐state solar cell contacts that are believed to be the key factor for achieving highly stable PVSCs.

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Section: Perovskite Solar Cellmentioning

confidence: 99%

Current Development toward Commercialization of Metal‐Halide Perovskite Photovoltaics

Pachaiyappan

et al. 2021

Advanced Optical Materials

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“…45 To avoid the toxicity problem from lead, 46 remarkable research endeavors were devoted to developing lead-free halide perovskites. [47][48][49][50][51][52] The most primary elements for lead substitution are Sn and Ge due to their electronic congurations being similar to Pb, however, with relatively low chemical stability and low efficiency. 53,54 The alkaline-earth elements such as Mg, Ca and Sr with a stable +2 oxidation state are also not excluded on the condition that the Goldschmidt tolerance factor 55 is satised for the stable perovskite structure (t, 0.8 < t < 1.0).…”

Section: Introductionmentioning

confidence: 99%

“…53,54 The alkaline-earth elements such as Mg, Ca and Sr with a stable +2 oxidation state are also not excluded on the condition that the Goldschmidt tolerance factor 55 is satised for the stable perovskite structure (t, 0.8 < t < 1.0). [50][51][52] On the other hand, the potassium element (K) can be a potential candidate for Cs + , Rb + and MA cation in the A site, considering that it can be matched with Ge and Sn in the B site for the tolerance factor. [56][57][58] Based on such considerations, it could be foreseen that KGeI 3 , KSnI 3 and KMgI 3 are possible to be formed in a perovskite structure.…”

Section: Introductionmentioning

confidence: 99%

First-principles study on structural, electronic and optical properties of perovskite solid solutions KB_1−xMg_xI₃ (B = Ge, Sn) toward water splitting photocatalysis

Kim

Jong

et al. 2021

RSC Adv.

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“…Many HOI perovskites have Pb as a constituent, which is toxic to the environment and poses a health risk to living organisms. There is a drive to remove poisonous materials from the economy chain through design of safe, yet smart materials substitutions [19,20]. Furthermore, successful integration of organic blocks with a nontoxic cation would increase the applicability of HOI materials for a wider variety of uses in areas such as life sciences and medicine.…”

Section: Introductionmentioning

confidence: 99%

Electronic and optical properties of zinc based hybrid organic-inorganic compounds

Sahoo

Anene

Nayak

et al. 2020

Mater. Res. Express

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There is significant interest in hybrid organic-inorganic (HOI) compounds since these materials offer multiple functionalities and properties that can be tailored at the mesoscopic and nanoscale levels. HOIs investigated for photovoltaic applications typically contain lead or mercury. There is considerably less work done on Zn-based HOIs. These could potentially be considered in biomedical applications due to presence of organic components and the biocompatibility of Zn cations. Using a systematic materials selection approach, we have carried out a detailed search of Zn-HOI compounds in two comprehensive experimental crystallographic repositories: Inorganic Crystal Structure Database and American Mineralogist Crystal Structure Database. Thirteen Zn-HOI compounds are discovered: CuZnO 2 (CO 3 ), Zn(C 2 O 4 ), ((CH 3 ) 2 NH 2 )Zn 3 (PO 4 )(HPO 4 ) 2 , (CH 3 NH 3 )Zn 4 (PO 4 ) 3 , Zn(N(CH 2 PO 3 H) 3 )(H 2 O) 3 , (CH 3 NH 3 )Zn(HCO 2 ) 3 , Zn 4 (CO 3 ) 2 , Zn 8 (HPO 4 ) 16 (C 2 H 8 N) 8 , Zn 5 (CO 3 ) 2 , (Mg 2 Zn) 8 (CO 3 ) 2 (OH), Zn 7 (CO 3 ) 2 (OH) 10 , Ca 3 Zn 2 (PO 4 )CO 3 (OH).2H 2 O, and Zn(CO 3 ). We have then performed first principles calculations via density functional theory with hybrid functional treatment to determine the electronic band gap and optical response of these materials. Our computations show that eleven of the thirteen compounds have insulating properties with band gaps ranging from 2.8 eV to 6.9 eV. Ten of these are found to have a high absorbance in the far ultra-violet (FUV) region of 200-112 nm wavelength. For example, the absorption coefficient of (CH 3 NH 3 )Zn(HCO 2 ) 3 is ∼0.75×10 5 cm −1 for F 2 excimer laser energy (wavelength ∼157 nm) which is more than three orders higher than the average tissue absorbance (∼10 1.5 cm −1 ) and the refractive index of 1.85 is larger than typical biological matter which is in the range 1.36-1.49. These results suggest that Zn-HOIs could potentially find applications in photothermolysis and UV protection.

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Candidate replacements for lead in CH3NH3PbI3 from first principles calculations

Cited by 8 publications

References 38 publications

Current Development toward Commercialization of Metal‐Halide Perovskite Photovoltaics

Current Development toward Commercialization of Metal‐Halide Perovskite Photovoltaics

First-principles study on structural, electronic and optical properties of perovskite solid solutions KB_1−xMg_xI₃ (B = Ge, Sn) toward water splitting photocatalysis

Electronic and optical properties of zinc based hybrid organic-inorganic compounds

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Candidate replacements for lead in CH3NH3PbI3 from first principles calculations

Cited by 8 publications

References 38 publications

Current Development toward Commercialization of Metal‐Halide Perovskite Photovoltaics

Current Development toward Commercialization of Metal‐Halide Perovskite Photovoltaics

First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

Electronic and optical properties of zinc based hybrid organic-inorganic compounds

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First-principles study on structural, electronic and optical properties of perovskite solid solutions KB_1−xMg_xI₃ (B = Ge, Sn) toward water splitting photocatalysis