Role of the 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>A</mml:mi></mml:math>
-site cation in determining the properties of the hybrid perovskite 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi mathvariant="bold">CH</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="bold">NH</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="bold">PbBr</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>

Sarkar, Sagar; Mahadevan, Priya

doi:10.1103/physrevb.95.214118

Cited by 13 publications

(13 citation statements)

References 37 publications

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“…The change of HN-I distance is due to the attractive Coulomb interaction between HN and I atoms. This electrostatic in nature and attractive Coulomb interaction between the HN and halogenatoms have been identified by theory in MAPbBr3 [40] and lead to deviations of the predominant Pb I-Pb bond angle away from 180° (see Fig. 4a-c).…”

Section: Correlation Between the Atomic And Electronic Structure Changessupporting

confidence: 52%

Unusual pressure-induced electronic structure evolution in organometal halide perovskite predicted from first-principles

Wang

Tan

et al. 2019

Organic Electronics

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Pressure has been demonstrated to be an effective parameter to alter the atomic and electronic structures of materials. By using the first-principles calculations based on density functional theory (DFT), we systematically investigated the changes in the atomic and electronic structures of the cubic MAPbI(3) phase under pressures. It is found that the band gap of the compressed cubic MAPbI(3) structure exhibits a remarkable redshift to 1.114/1.380 eV in DFT/HSE-SOC calculation under a mild pressure of 2.772 GPa, and subsequently shows a widening at higher pressures until similar to 20 GPa. As the pressure further increases, the band gap closes at similar to 80 GPa. Detailed structural and electronic characteristic analyses indicate that the band gap of the cubic MAPbI(3) structure is determined by two competing effects: the lattice contraction decreases its band gap while the PbI6 octahedral filling increases it. Given that, pressure can be a powerful tool to help understanding the optoelectronic properties of perovskite materials. AbstractPressure has been demonstrated to be an effective parameter to alter the atomic and electronic structures of materials. By using the first-principles calculations based on density functional theory (DFT), we systematically investigated the changes in the atomic and electronic structures of the cubic MAPbI3 phase under pressures. It is found that the band gap of the compressed cubic MAPbI3 structure exhibits a remarkable redshift to 1.114/1.380 eV in DFT/HSE-SOC calculation under a mild pressure of 2.772 GPa, and subsequently shows a widening at higher pressures until ∼20 GPa. As the pressure further increases, the band gap closes at ∼80 GPa. Detailed structural and electronic characteristic analyses indicate that the band gap of the cubic MAPbI3 structure is determined by two competing effects: the lattice contraction decreases its band gap while the PbI6 octahedral tilting increases it. Given that, pressure can be a powerful tool to help understanding the optoelectronic properties of perovskite materials.

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Section: Correlation Between the Atomic And Electronic Structure Changessupporting

confidence: 52%

Unusual pressure-induced electronic structure evolution in organometal halide perovskite predicted from first-principles

Wang

Tan

et al. 2019

Organic Electronics

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“…In the low-temperature and ambient-pressure Pnma phase (Figure c), two groups of MAs ( v and w ) are stacked along the a -axis in an AP fashion, yielding a net zero dipole moment . At 0 GPa, a polar minimum [ Pmn2 1 (Figure b)], ∼25 meV/formula unit higher than AP, was also predicted. , Structural optimizations as a function of pressure yield a first-order AP → P transition (Figure and Tables S4 and S5) between 0.7 and 1.0 GPa, suggesting a similar transition to be expected in the MA sublattice at low temperatures. At 300 K, in the ambient-pressure phase, MAs are dynamically disordered, which is due to not only the small enthalpy difference between the AP and P phases but also low MA rotational barriers.…”

mentioning

confidence: 86%

“…Previous computational studies revealed the possibility of a polar-ordered MA sublattice at ambient pressure appearing as transient domains at 300 K. , Pressure could stabilize such domains, thereby inducing polarity in an otherwise nonpolar room-temperature phase of MAPbBr 3 .…”

mentioning

confidence: 99%

Stabilizing Polar Domains in MAPbBr₃ via the Hydrostatic Pressure-Induced Liquid Crystal-like Transition

Maity

Verma

Ramaniah

et al. 2023

J. Phys. Chem. Lett.

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Pressure-induced phases of MAPbBr 3 were investigated at room temperature in the range of 0−2.8 GPa by ab initio molecular dynamics. Two structural transitions at 0.7 GPa (cubic → cubic) and 1.1 GPa (cubic → tetragonal) involved both the inorganic host (lead bromide) and the organic guest (MA). MA dipoles behave like a liquid crystal undergoing isotropic → isotropic and isotropic → oblate nematic transitions as pressure confines their orientational fluctuations to a crystal plane. Beyond 1.1 GPa, the MA ions lie alternately along two orthogonal directions in the plane forming stacks perpendicular to it. However, the molecular dipoles are statically disordered, leading to stable polar and antipolar MA domains in each stack. H-Bond interactions, which primarily mediate host−guest coupling, facilitate the static disordering of MA dipoles. Interestingly, high pressures suppress CH 3 torsional motion, emphasizing the role of C−H•••Br bonds in the transitions.

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“…In spite of several optical investigations performed at different temperatures, there have been a lot of ambiguities in the data as well as its interpretations, especially observation of multiple peaks in the photoluminescence (PL) spectrum of organic-inorganic hybrid perovskites. Literature reports excitonic emission, tetragonal inclusion in orthorhombic phase, order-disorder transition, surface-bulk effects are responsible for these multiple PL emissions [71].…”

Section: Thin Film Based Perovskite Solar Cellsmentioning

confidence: 99%

Recent Developments on the Properties of Chalcogenide Thin Films

Soonmin¹,

Paulraj²,

Kumar³

et al. 2022

Chalcogenides - Preparation and Applications

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Chalcogenide thin films have attracted a great deal of attention for decades because of their unique properties. The recent developments on thin film-based supercapacitor applications were reported. As a result of sustained efforts, the experimental findings revealed remarkable properties with enhanced fabrication methods. The properties of perovskite solar cells were discussed in terms of crystal structure and phase transition, electronic structure, optical properties, and electrical properties. Perovskite solar cell has gained attention due to its high absorption coefficient with a sharp absorption edge, high photoluminescence quantum yield, long charge carrier diffusion lengths, large mobility, high defect tolerance, and low surface recombination velocity. The thin film-based gas sensors are used for equally the identification and quantification of gases, and hence should be both selective and sensitive to a required target gas in a mixture of gases. Metal chalcogenide materials are considered excellent absorber materials in photovoltaic cell applications. These materials exhibited excellent absorption coefficient and suitable band gap value to absorb the maximum number of photons from sun radiation. The photovoltaic parameters were strongly dependent on various experimental conditions.

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Role of the A -site cation in determining the properties of the hybrid perovskite CH3NH3PbBr3

Cited by 13 publications

References 37 publications

Unusual pressure-induced electronic structure evolution in organometal halide perovskite predicted from first-principles

Unusual pressure-induced electronic structure evolution in organometal halide perovskite predicted from first-principles

Stabilizing Polar Domains in MAPbBr₃ via the Hydrostatic Pressure-Induced Liquid Crystal-like Transition

Recent Developments on the Properties of Chalcogenide Thin Films

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Role of the A -site cation in determining the properties of the hybrid perovskite CH3NH3PbBr3

Cited by 13 publications

References 37 publications

Unusual pressure-induced electronic structure evolution in organometal halide perovskite predicted from first-principles

Unusual pressure-induced electronic structure evolution in organometal halide perovskite predicted from first-principles

Stabilizing Polar Domains in MAPbBr3 via the Hydrostatic Pressure-Induced Liquid Crystal-like Transition

Recent Developments on the Properties of Chalcogenide Thin Films

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Stabilizing Polar Domains in MAPbBr₃ via the Hydrostatic Pressure-Induced Liquid Crystal-like Transition