Lattice thermal conductivity of organic-inorganic hybrid perovskite CH3NH3PbI3

Qian, Xin; Gu, Xiaokun; Yang, Ronggui

doi:10.1063/1.4941921

Cited by 104 publications

(118 citation statements)

References 38 publications

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“…2(c), the converged κ of the pseudocubic phase from our NEAIMD simulation is 1.56 W/(mK) around 320 K. This value is very close to the previous result from empirical potential method (classical MD) by X. Qian et al [10], which is 1.80 W/(mK) at 329 K. From the behaviour of the length dependent κ, we estimate that the phonon mean free path (MFP) of the pseudocubic phase MAPI is ∼ 4.5 nm, based on the fact that when L ∼ MFP the thermal transport goes into diffusive regime, corresponding to converged κ vs. L. In Fig. 2(d), we present our NEAIMD results of κ for the tetragonal phase as compared with previous results from classical MD simulations (∼ 0.59 W/(mK) by X. Qian et al [10] and ∼ 0.85 W/(mK) by T. Hata et al [9]) and experimental measurements [8] (∼ 0.51 W/(mK)). Our converged κ value of MAPI is 0.61 W/(mK) around 300 K, which agrees very well with experimental value.…”

Section: Resultssupporting

confidence: 79%

“…Previous studies have established general knowledge that, MAPI is characterized by an intrinsic ultra-low lattice thermal conductivity (κ) † These authors contribute equally to this work. * Electronic address: hum@ghi.rwth-aachen.de of ∼ 0.5 W/(mK) at room temperature [8][9][10], which is far lower than that for pure inorganic perovskites. Motivated by this, recent research also demonstrates the potential of MAPI as a candidate of waste heat recovery (thermoelectrics) because of the high Seebeck coefficient [11] and the ultra-low κ.…”

Section: Introductionmentioning

confidence: 99%

“…2(a, b)). The NEAIMD simulation time (typically ∼ 10 ps) is sufficiently longer than the rotational relaxation time and correlation time of MA + (5.37 ps and 0.46 ps [21], re- [9,10], and the black dashed line denotes experimental data [8].…”

Section: A Setup Of Neaimd Simulationmentioning

confidence: 99%

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Insight into the collective vibrational modes driving ultralow thermal conductivity of perovskite solar cells

et al. 2016

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The past few years have witnessed a rapid evolution of hybrid organic-inorganic perovskite solar cells as an unprecedented photovoltaic technology with both relatively low cost and high power conversion. The fascinating physical and chemical properties of perovskites are benefited from their unique crystal structures represented by the general chemical formula AMX3, where the A cations occupy the hollows formed by the MX3 octahedra and thus balance the charge of the entire network. Despite a vast amount of theoretical and experimental investigations have been dedicated to the structural stability, electrical, and optical properties of hybrid halide perovskite materials in relation to their applications in solar cells, the thermal transport property, another critical parameter to the design and optimization of relevant solar cell modules, receives less attention. In this paper, we evaluate the lattice thermal conductivity of a representative methylammonium lead triiodide perovskite (CH3NH3PbI3) with direct non-equilibrium ab initio molecular dynamics simulation. Resorting to full first-principle calculations, we illustrate the details of the mysterious vibration of the methylammonium cluster (CH3NH + 3 ) and present an unambiguous picture of how the organic cluster interacting with the inorganic cage and how the collective motions of the organic cluster drags the thermal transport, which provide fundamental understanding of the ultra-low thermal conductivity of CH3NH3PbI3. We also reveal the strongly localized phonons associated with the internal motions of the CH3NH + 3 cluster, which contribute little to the total thermal conductivity. The importance of the CH3NH + 3 cluster to the structural instability is also discussed in terms of the unconventional dispersion curves by freezing the partial freedoms of the organic cluster. These results provide more quantitative description of organic-inorganic interaction and coupling dynamics from accurate firstprinciples calculations, which are expected to underpin the development of emerging photovoltaic devices.

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Section: Resultssupporting

confidence: 79%

Section: Introductionmentioning

confidence: 99%

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Insight into the collective vibrational modes driving ultralow thermal conductivity of perovskite solar cells

et al. 2016

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“…It was recently reported that thermal heat accumulation under non-resonant excitation with excess energy increases the excitation thresholds for lasing. 107 Halide perovskites have been shown to have extremely low thermal conductivities at room temperature (0.59 W/mK) 108 and also very long carrier cooling times compared to inorganic materials like GaAs. 86 To a degree, choice of device structure and engineering can be used to increase thermal dissipation from the perovskite active material.…”

Section: J Strategies Towards Achieving Steady-state and Electricallmentioning

confidence: 99%

Research Update: Challenges for high-efficiency hybrid lead-halide perovskite LEDs and the path towards electrically pumped lasing

Price

Deschler

2016

APL Materials

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Hybrid lead-halide perovskites have emerged as promising solution-processed semiconductor materials for thin-film optoelectronics. In this review, we discuss current challenges in perovskite LED performance, using thin-film and nano-crystalline perovskite as emitter layers, and look at device performance and stability. Fabrication of electrically pumped, optical-feedback devices with hybrid lead halide perovskites as gain medium is a future challenge, initiated by the demonstration of optically pumped lasing structures with low gain thresholds. We explain the material parameters affecting optical gain in perovskites and discuss the challenges towards electrically pumped perovskite lasers.

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“…The rate of this equilibration is related to the polar domain thickness, or domain period, ω, and the thermal diffusivity, δ, of the polar bulk. Taking the 200 K value of δ = 6 × 10 −3 cm 2 ·s −1 for MAPbI 3 (65), and the decay time from the maximum current until it reaches its halfmaximum value (subtracting the system delay, 0.02 ms), t HM , one can estimate ω by using the following equation (for further information, see SI Appendix, section 2) (66):…”

Section: Applied Physical Sciencesmentioning

confidence: 99%

Tetragonal CH ₃ NH ₃ PbI ₃ is ferroelectric

Rakita

Bar-Elli

Meirzadeh

et al. 2017

Proc. Natl. Acad. Sci. U.S.A.

255

221

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Halide perovskite (HaP) semiconductors are revolutionizing photovoltaic (PV) solar energy conversion by showing remarkable performance of solar cells made with HaPs, especially tetragonal methylammonium lead triiodide (MAPbI 3 ). In particular, the low voltage loss of these cells implies a remarkably low recombination rate of photogenerated carriers. It was suggested that low recombination can be due to the spatial separation of electrons and holes, a possibility if MAPbI 3 is a semiconducting ferroelectric, which, however, requires clear experimental evidence. As a first step, we show that, in operando, MAPbI 3 (unlike MAPbBr 3 ) is pyroelectric, which implies it can be ferroelectric. The next step, proving it is (not) ferroelectric, is challenging, because of the material's relatively high electrical conductance (a consequence of an optical band gap suitable for PV conversion) and low stability under high applied bias voltage. This excludes normal measurements of a ferroelectric hysteresis loop, to prove ferroelectricity's hallmark switchable polarization. By adopting an approach suitable for electrically leaky materials as MAPbI 3 , we show here ferroelectric hysteresis from well-characterized single crystals at low temperature (still within the tetragonal phase, which is stable at room temperature). By chemical etching, we also can image the structural fingerprint for ferroelectricity, polar domains, periodically stacked along the polar axis of the crystal, which, as predicted by theory, scale with the overall crystal size. We also succeeded in detecting clear second harmonic generation, direct evidence for the material's noncentrosymmetry. We note that the material's ferroelectric nature, can, but need not be important in a PV cell at room temperature.halide perovskites | photovoltaics | semiconductors | ferroelectricity | pyroelectricity N ew optoelectronic materials are of interest for producing solar cells with higher power and voltage efficiencies, lower costs, and improved long-term reliability. A very recent entry is the family of halide perovskites (HaPs), in particular those based on methylammonium (MA) lead iodide (MAPbI 3 ), MAPbBr 3 , and its inorganic analog CsPbBr 3 . Devices based on these perform remarkably well as solar cells (1, 2), as well as in other optoelectronic applications, such as LEDs and electromagnetic radiation detectors (3-5). Understanding possible unique characteristics of HaPs may show the way to other materials with similar key features.The ABX 3 (X = I, Br, Cl) HaP semiconductors (SCs), that is, with perovskite or perovskite-like structures, reach, via a steep absorption edge, a high optical absorption coefficient (∼10 5 cm −1 ) (6, 7), long charge carrier lifetimes (∼0.1-1 μs) (8), and reasonable carrier mobilities (less than or equal to ∼100 cm 2 ·V −1 ·s −1 ) (9), and have a low exciton binding energy (10). With these characteristics, the thickness of the optical absorber layer can be ≤0.5 μm, which allows the charge carriers (separated electrons and holes) to diffuse/d...

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Lattice thermal conductivity of organic-inorganic hybrid perovskite CH3NH3PbI3

Cited by 104 publications

References 38 publications

Insight into the collective vibrational modes driving ultralow thermal conductivity of perovskite solar cells

Insight into the collective vibrational modes driving ultralow thermal conductivity of perovskite solar cells

Research Update: Challenges for high-efficiency hybrid lead-halide perovskite LEDs and the path towards electrically pumped lasing

Tetragonal CH ₃ NH ₃ PbI ₃ is ferroelectric

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Lattice thermal conductivity of organic-inorganic hybrid perovskite CH3NH3PbI3

Cited by 104 publications

References 38 publications

Insight into the collective vibrational modes driving ultralow thermal conductivity of perovskite solar cells

Insight into the collective vibrational modes driving ultralow thermal conductivity of perovskite solar cells

Research Update: Challenges for high-efficiency hybrid lead-halide perovskite LEDs and the path towards electrically pumped lasing

Tetragonal CH 3 NH 3 PbI 3 is ferroelectric

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Product

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Tetragonal CH ₃ NH ₃ PbI ₃ is ferroelectric