Photoluminescence, optical gain, and lasing threshold in CH3NH3PbI3 methylammonium lead-halide perovskites obtained by ab initio calculations

2017 ◽  
Vol 5 (48) ◽  
pp. 12758-12768 ◽  
Author(s):  
A. Filippetti ◽  
C. Caddeo ◽  
P. Delugas ◽  
A. Mattoni
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Recombination Rate ◽  
Optical Gain ◽  
Lasing Threshold ◽  
Lead Iodide ◽  
Charge Densities ◽  
Halide Perovskites ◽  
Lead Halide

Net recombination rate and optical gain at varying injected charge densities for lead-iodide perovskites obtained by ab initio calculations.

scholarly journals Study on A-Site Compositional Mixing for the Shear Coating Process of FA-Based Lead Halide Perovskites

2021 ◽  
Vol 59 (5) ◽  
pp. 321-328
Author(s):  
Hansol Kim ◽  
Hyewon Gu ◽  
Minju Song ◽  
Choong-Heui Chung ◽  
Yong-Jun Oh ◽  
...  
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Perovskite Solar Cells ◽  
Future Research ◽  
Coating Process ◽  
Lead Iodide ◽  
Halide Perovskites ◽  
Halide Perovskite

Halide perovskite solar cells have been attracting tremendous attention as next-generation solar cell materials because of their excellent optical and electrical properties. Formamidinium lead tri-iodide (FAPbI3) exhibits the narrowest band gap among lead iodide perovskites and shows excellent thermal and chemical stability, also. However, the large-area coating of FAPbI3 needed for commercialization has not been successful because of the instability of the black phase of FAPbI3 at ambient temperature. This study presents a compositional engineering direction to control the polymorph of the FAPbI3 thin film for the shear coating processes, without halide mixing. By adopting a hot substrate above 100 oC, our shear coating process can produce the black phase FA-based halide perovskites without halide mixing. We carefully investigate the Cs-FA and MA-FA mixed lead iodide perovskites’ phase stability by combining the study with thin-film fabrication and ab initio calculations. Cs-FA mixing shows promising behaviors for stabilizing α-FAPbI3 (black phase) compared with MA-FA. Stable FA-rich perovskite films cannot be achieved via shear coating processes with MA-FA mixing. Ab initio calculations revealed that Cs-FA mixing is excellent for inhibiting phase decomposition and water incorporation. This study is the first report that FA-based halide perovskite thin films can be made with the shear coating process without MA-Br mixing. We reveal the origin of the stable film formation with Cs-FA mixing, and present future research directions for fabricating FA-based perovskite thin films using shear coating.

scholarly journals Optical Gain of Lead Halide Perovskites Measured via the Variable Stripe Length Method: What We Can Learn and How to Avoid Pitfalls

2021 ◽  
pp. 2001773
Author(s):  
Ada Lili Alvarado‐Leaños ◽  
Daniele Cortecchia ◽  
Giulia Folpini ◽  
Ajay Ram Srimath Kandada ◽  
Annamaria Petrozza
Keyword(s):  
Optical Gain ◽  
Halide Perovskites ◽  
Lead Halide ◽  
Stripe Length

Some ab Initio Calculations on Indole, Isoindole, Benzofuran, and Isobenzofuran

1974 ◽  
Vol 29 (4) ◽  
pp. 624-632 ◽  
Author(s):  
J. Koller ◽  
A. Ažman ◽  
N. Trinajstić
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Dipole Moments ◽  
Molecular Properties ◽  
Ionization Potentials ◽  
Charge Densities ◽  
Homo Lumo

Ab initio calculations in the framework of the methodology of Pople et al. have been performed on indole, isoindole, benzofuran. and isobenzofuran. Several molecular properties (dipole moments, n. m. r. chemical shifts, stabilities, and reactivities) correlate well with calculated indices (charge densities, HOMO-LUMO separation). The calculations failed to give magnitudes of first ionization potentials, although the correct trends are reproduced, i. e. giving higher values to more stable isomers. Some of the obtained results (charge densities, dipole moments) parallel CNDO/2 values.

Stabilizing lead halide perovskites with quaternary ammonium cations: the case of tetramethylammonium lead iodide

2019 ◽  
Vol 21 (44) ◽  
pp. 24768-24777 ◽  
Author(s):  
Andrea Ciccioli ◽  
Riccardo Panetta ◽  
Alessio Luongo ◽  
Bruno Brunetti ◽  
Stefano Vecchio Ciprioti ◽  
...  
Keyword(s):  
Quaternary Ammonium ◽  
Lead Iodide ◽  
Quaternary Ammonium Cations ◽  
Halide Perovskites ◽  
Lead Halide

N(CH3)4PbI3 is much more stable than CH3NH3PbI3, both kinetically and thermodynamically, and much less prone to water-induced degradation; the use of quaternary ammonium cations may be effective to produce more stable lead halide perovskites.

scholarly journals Microfluidic Approach for Lead Halide Perovskite Flexible Phototransistors

Electronics ◽  
2020 ◽  
Vol 9 (11) ◽  
pp. 1852
Author(s):  
Fatemeh Khorramshahi ◽  
Arash Takshi
Keyword(s):  
Room Temperature ◽  
Lead Iodide ◽  
Current Modulation ◽  
Facile Fabrication ◽  
Halide Perovskites ◽  
P Type ◽  
Methylammonium Lead Iodide ◽  
Source Structure ◽  
Polycrystalline Form ◽  
Lead Halide

Lead halide perovskites possess outstanding optical characteristics that can be employed in the fabrication of phototransistors. However, due to low current modulation at room temperature, sensitivity to the ambient environment, lack of patterning techniques and low carrier mobility of polycrystalline form, investigation in perovskite phototransistors has been limited to rigid substrates such as silicon and glass to improve the film quality. Here, we report on room temperature current modulation in a methylammonium lead iodide perovskite (MAPbI3) flexible transistor made by an extremely cheap and facile fabrication process. The proposed phototransistor has the top-gate configuration with a lateral drain–channel–source structure. The device performed in the linear and saturation regions both in the dark and under white light in different current ranges according to the illumination conditions. The transistor showed p-type transport characteristics and the field effect mobility of the device was calculated to be ~1.7 cm2 V−1 s−1. This study is expected to contribute to the development of MAPbI3 flexible phototransistors.

scholarly journals Revealing the stability and efficiency enhancement in mixed halide perovskites MAPb(I 1–x Cl x ) 3 with ab initio calculations

2017 ◽  
Vol 350 ◽  
pp. 65-72 ◽  
Author(s):  
Un-Gi Jong ◽  
Chol-Jun Yu ◽  
Yong-Man Jang ◽  
Gum-Chol Ri ◽  
Song-Nam Hong ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Efficiency Enhancement ◽  
Halide Perovskites ◽  
The Stability
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