Formamidinium tin-based perovskite with low E<sub>g</sub> for photovoltaic applications

Koh, Teck Ming; Thirumal, Krishnamoorthy; Yantara, Natalia; Shi, Chen; Leong, Wei Lin; Boix, Pablo P.; Grimsdale, Andrew C.; Mhaisalkar, Subodh; Mathews, Nripan

doi:10.1039/c5ta00190k

Cited by 465 publications

(487 citation statements)

References 30 publications

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“…We applied the DFT-1/2 methodto calculate the electronic structure of nine AMX 3 perovskites with their preferred crystal structures at room temperature [30][31][32][33][34][35][36] Table 2 and Fig. 3 summarize DFT-optimized lattice parameters and DFT-1/2 calculated band gaps and their comparison with experimental data and GW results from literature [37][38][39][40][41][42][43][44] .…”

Section: Resultsmentioning

confidence: 99%

Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 method: GW accuracy with DFT expense

Tao

Cao²,

Bobbert

2017

Proceedings of the 3rd International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics

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The outstanding optoelectronics and photovoltaic properties of metal halide perovskites, including high carrier motilities, low carrier recombination rates, and the tunable spectral absorption range are attributed to the unique electronic properties of these materials. While DFT provides reliable structures and stabilities of perovskites, it performs poorly in electronic structure prediction. The relativistic GW approximation has been demonstrated to be able to capture electronic structure accurately, but at an extremely high computational cost. Here we report efficient and accurate band gap calculations of halide metal perovskites by using the approximate quasiparticle DFT-1/2 method. Using AMX 3 (A = CH 3 NH 3 , CH 2 NHCH 2 , Cs; M = Pb, Sn, X = I, Br, Cl) as demonstration, the influence of the crystal structure (cubic, tetragonal or orthorhombic), variation of ions (different A, M and X) and relativistic effects on the electronic structure are systematically studied and compared with experimental results. Our results show that the DFT-1/2 method yields accurate band gaps with the precision of the GW method with no more computational cost than standard DFT. This opens the possibility of accurate electronic structure prediction of sophisticated halide perovskite structures and new materials design for lead-free materials.Hybrid organic-inorganic lead halide perovskites have become the jewel in the crown in the field of photovoltaics since the pioneering work by Kojima et al. and Im et al. 1,2 . In just four years the power conversion efficiency of solar cells based on hybrid perovskites has rapidly increased from an initial promising value of 9% 3 to over 22% 4 . In addition to the outstanding performance, simple and cost-effective fabrication, i.e. solution-processing techniques, render them one of the most desirable and most studied semiconductor materials in the field of photovoltaics 5 . Their extraordinary properties, including high carrier mobilities, low carrier recombination rates, and the tunable spectral absorption range are attributed to the unique electronic properties of these materials [5][6][7] . Thanks to the enormous interest from the scientific community, the field of hybrid perovskites has quickly expanded in terms of types of materials by substituting one or more of the organic or inorganic ions in one of the most studied perovskites, methylammonium lead iodide (CH 3 NH 3 PbI 3 ), to obtain the metal halide perovskites AMX 3 : (A = Cs, CH 3 NH 3 , CH 2 NHCH 2 , M = Sn, Pb; X = I, Br, Cl).Despite the rapid progress made in the last few years in terms of the conversion efficiency, the understanding of the fundamental electronic properties of AMX 3 perovskites is rather limited. This is especially true for realistic structures in working devices, which often are compounds with mixtures of more than one organic cation, metal cation or halide anion with sophisticated surfaces and interfaces [1][2][3][4][5][6][7] . The challenges to fundamental understanding of the electronic structure of AMX 3 ...

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Section: Resultsmentioning

confidence: 99%

Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 method: GW accuracy with DFT expense

Tao

Cao²,

Bobbert

2017

Proceedings of the 3rd International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics

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“…2 Their attributes, such as suitable optical bandgap, 3 trap-state density, 4 high absorption coefficient 5 and long diffusion lengths, 6 render OMHPs as one kind of the most competitive materials for applications in lasers, photovoltaics, light-emitting diodes (LEDs) and visible-blind UV-photodetector. [7][8][9][10][11] OMHP-based perovskite-type crystal structure presents a basic formula of ABX 3 and MASnI x Br 3-x with satisfactory PCEs, respectively. 12,13 Although the studies of OMHPs have made great stride, the stability of the materials among various environmental factors (moisture, light, temperature, and pressure) is still need to be drilled down into.…”

mentioning

confidence: 99%

Pressure-Induced Structural and Optical Properties of Organometal Halide Perovskite-Based Formamidinium Lead Bromide

Wang

Zou

2016

J. Phys. Chem. Lett.

179

246

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Organometal halide perovskites (OMHPs) are attracting an ever-growing scientific interest as photovoltaic materials with moderate cost and compelling properties. In this Letter, pressure-induced optical and structural changes of OMHP-based formamidinium lead bromide (FAPbBr3) were systematically investigated. We studied the pressure dependence of optical absorption and photoluminescence, both of which showed piezochromism. Synchrotron X-ray diffraction indicated that FAPbBr3 underwent two phase transitions and subsequent amorphization, leading directly to the bandgap evolution with redshift followed by blueshift during compression. Raman experiments illustrated the high pressure behavior of organic cation and the surrounding inorganic octahedra. Additionally, the effect of cation size and the different intermolecular interactions between organic cation and inorganic octahedra result in the fact that FAPbBr3 is less compressible than the reported methylammonium lead bromide (MAPbBr3). High pressure studies of the structural evolution and optical properties of OMHPs provide important clues in optimizing photovoltaic performance and help to design novel OMHPs with higher stimuli-resistant ability.

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“…Nevertheless, the stability issues of Sn with self-doping had limits the development of Snbased perovskite [51]. This issue can potentially be managed by adding SnF 2 as inhibitor towards the formation of Sn4+ [51]. Additionally, encapsulation also improves the overall device stability which had been proven to be able to maintain 98% of its power conversion efficiency over 100 days.…”

Section: Introductionmentioning

confidence: 99%

“…Most notably, Sn-based perovskite had been viewed as the most suitable replacement due to its similar chemical nature to Pb as group 14 metal. Nevertheless, the stability issues of Sn with self-doping had limits the development of Snbased perovskite [51]. This issue can potentially be managed by adding SnF 2 as inhibitor towards the formation of Sn4+ [51].…”

Section: Introductionmentioning

confidence: 99%

Progress towards highly stable and lead-free perovskite solar cells

Mutalib

Ludin

Ruzalman

et al. 2018

Mater Renew Sustain Energy

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High-performance perovskite solar cells have attracted increased attention for photovoltaic applications and potentially replacing the predecessor generations. Nevertheless, the stability issues and the lead content has always been among the major concerns that barriers perovskite solar cells from commercialization. This review presents the discussion towards the inherent instability of perovskite solar cells and the development towards replacing lead with discussion towards their performance and challenges. The degradation of perovskite active layer would release toxic substance into the environment. The development towards low-toxic, lead-free and efficient perovskite solar cells is the key for a sustainable solar energy generation with the application of perovskite solar cells.

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Formamidinium tin-based perovskite with low E_g for photovoltaic applications

Cited by 465 publications

References 30 publications

Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 method: GW accuracy with DFT expense

Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 method: GW accuracy with DFT expense

Pressure-Induced Structural and Optical Properties of Organometal Halide Perovskite-Based Formamidinium Lead Bromide

Progress towards highly stable and lead-free perovskite solar cells

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Formamidinium tin-based perovskite with low Eg for photovoltaic applications

Cited by 465 publications

References 30 publications

Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 method: GW accuracy with DFT expense

Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 method: GW accuracy with DFT expense

Pressure-Induced Structural and Optical Properties of Organometal Halide Perovskite-Based Formamidinium Lead Bromide

Progress towards highly stable and lead-free perovskite solar cells

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Formamidinium tin-based perovskite with low E_g for photovoltaic applications