Effect of Thermal and Structural Disorder on the Electronic Structure of Hybrid Perovskite Semiconductor CH3NH3PbI3

Singh, Shivam; Li, Cheng; Panzer, Fabian; Narasimhan, K. L.; Graeser, Anna; Gujar, T.P.; Köhler, Anna; Thelakkat, Mukundan; Huettner, Sven; Kabra, Dinesh

doi:10.1021/acs.jpclett.6b01207

Cited by 169 publications

(201 citation statements)

References 41 publications

Supporting

Mentioning

178

Contrasting

Order By: Relevance

“…42,[46][47][48][49][50]54,55,[60][61][62][63][64] Furthermore, there are certain publications describing direct evidences to the existence of two phases at low temperatures, 48,[65][66][67] which are also supported by our own lowtemperature TEM electron diffraction experiments reported in the supplementary information. Hence, the most significant finding of this work is the inhibition of the phase transition in 1D perovskite nanorods having diameter below ~ 100-150 nm.…”

Section: Discussionsupporting

confidence: 75%

Inhibition of a structural phase transition in one-dimensional organometal halide perovskite nanorods grown inside porous silicon nanotube templates

et al. 2017

View full text Add to dashboard Cite

One-dimensional organo-metal halide Perovskite (CH 3 NH 3 PbI 3 ) nanorods whose diameter and length are dictated by the inner size of porous silicon nanotube templates have been grown, characterized and compared to bulk perovskites in the form of microwires. We have observed a structural phase transition for bulk perovskites, where the crystal structure changes from tetragonal to orthorhombic at about 150K, as opposed to small diameter one-dimensional perovskite nanorods, of the order of 30-70 nm in diameter, where the phase transition is inhibited and the dominant phase remains tetragonal. Two major experimental techniques, infrared absorption spectroscopy and photoluminescence, were utilized to probe the temperature dependence of the perovskite phases over the 4-300K temperature range.Yet, different characteristics of the phase transition were measured by the two spectroscopic methods and explained by the presence of small, tetragonal inclusions embedded in the orthorhombic phase. The inhibition of the phase transition is attributed to the large surface area of these one-dimensional perovskite nanorods, which gives rise to a large stress that, in turn, prevents the formation of the orthorhombic phase. The absence of phase transition enables the measurement of the tetragonal bandgap energy down to low temperatures. *

show abstract

Section: Discussionsupporting

confidence: 75%

Inhibition of a structural phase transition in one-dimensional organometal halide perovskite nanorods grown inside porous silicon nanotube templates

et al. 2017

View full text Add to dashboard Cite

show abstract

“…Experimental studies have demonstrated that the onset of the optical absorption spectrum of tetragonal and orthorhombic MAPbI 3 shifts to higher energies as the temperatures increases. Also the Urbach energy increases, causing the optical spectrum to become less steep, with temperature [71,73,74]. Both facts suggest that the optical gap and the Urbach energy increase with the degree of disorder of the system.…”

Section: Discussionmentioning

confidence: 96%

Breathing bands due to molecular order in CH3NH3PbI3

Wierzbowska

Meléndez

Varsano

2018

Computational Materials Science

View full text Add to dashboard Cite

CH 3 NH 3 PbI 3 perovskite is nowadays amongst the most promising photovoltaic materials for energy conversion. We have studied by ab-initio calculations, using several levels of approximation -namely density functional theory including spin-orbit coupling and quasi-particle corrections by means of the GW method, as well as pseudopotential self-interaction corrections-, the role of the methylammonium orientation on the electronic structure of this perovskite. We have considered many molecular arrangements within 2 × 2 × 2 supercells, showing that the relative orientation of the organic molecules is responsible for a huge band gap variation up to 2 eV. The band gap sizes are related to distortions of the PbI 3 cage, which are in turn due to electrostatic interactions between this inorganic frame and the molecules. The strong dependence of the band gap on the mutual molecular orientation is confirmed at all levels of approximations.Our results suggest then that the coupling between the molecular motion and the interactions of the molecules with the inorganic cage could help to explain the widening of the absorption spectrum of CH 3 NH 3 PbI 3 perovskite, consistent with the observed white spectrum.

show abstract

“…For the first ones, evidences consistently illustrate that energetic width of the defect states near the band edge, i.e. Urbach energy, is between 20 meV and 40 meV, depending on the fabrication methods [41]. This value is much smaller than in many typical semiconductor materials, demonstrating promising performances comparable with classical inorganic solar cells [42].…”

Section: Charge Trapping/detrappingmentioning

confidence: 86%

Origins and mechanisms of hysteresis in organometal halide perovskites

Guerrero

Zhong

et al. 2017

J. Phys.: Condens. Matter

Self Cite

View full text Add to dashboard Cite

Inorganic–organic halide organometal perovskites, such as CH3NH3PbI3 and CsPbI3, etc, have been an unprecedented rising star in the field of photovoltaics since 2009, owing to their exceptionally high power conversion efficiency and simple fabrication processability. Despite its relatively short history of development, intensive investigations have been concentrating on this material; these have ranged from crystal structure analysis and photophysical characterization to performance optimization and device integration, etc. Yet, when applied in photovoltaic devices, this material suffers from hysteresis, that is, the difference of the current–voltage (I–V) curve during sweeping in two directions (from short-circuit towards open-circuit and vice versa). This behavior may significantly impede its large-scale commercial application. This Review will focus on the recent theoretical and experimental efforts to reveal the origin and mechanism of hysteresis. The proposed origins include (1) ferroelectric polarization, (2) charge trapping/detrapping, and (3) ion migration. Among them, recent evidence consistently supports the idea that ion migration plays a key role for the hysteretic behavior in perovskite solar cells (PSCs). Hence, this Review will summarize the recent results on ion migration such as the migrating ion species, activation energy measurement, capacitive characterization, and internal electrical field modulation, etc. In addition, this Review will also present the devices with alleviation/elimination of hysteresis by incorporating either large-size grains or phenyl-C61-butyric acid methyl ester molecules. In a different application, the hysteretic property has been utilized in photovoltaic and memristive switching devices. In sum, by examining these three possible mechanisms, it is concluded that the origin of hysteresis in PSCs is associated with a combination of effects, but mainly limited by ion/defect migration. This strong interaction between ion motion and free charge carrier transport can be modulated by the prevalent crystalline structure, chemical passivation, and an external photo/electrical field.

show abstract

Effect of Thermal and Structural Disorder on the Electronic Structure of Hybrid Perovskite Semiconductor CH₃NH₃PbI₃

Cited by 169 publications

References 41 publications

Inhibition of a structural phase transition in one-dimensional organometal halide perovskite nanorods grown inside porous silicon nanotube templates

Inhibition of a structural phase transition in one-dimensional organometal halide perovskite nanorods grown inside porous silicon nanotube templates

Breathing bands due to molecular order in CH3NH3PbI3

Origins and mechanisms of hysteresis in organometal halide perovskites

Contact Info

Product

Resources

About