A DFT study of the stability and optoelectronic properties of all-inorganic lead-free halide perovskites

2022 ◽  
Vol 161 ◽  
pp. 110413
Author(s):  
Diwen Liu ◽  
Huan Peng ◽  
Qiaohong Li ◽  
Rongjian Sa
Keyword(s):  
Optoelectronic Properties ◽  
Lead Free ◽  
Dft Study ◽  
Inorganic Lead ◽  
Halide Perovskites ◽  
The Stability

Hierarchical computational screening of layered lead-free metal halide perovskites for optoelectronic applications

2021 ◽  
Author(s):  
Qiuqi Li ◽  
Dan Cao ◽  
Xueyin Liu ◽  
Xiangyu Zhou ◽  
Xiaoshuang Chen ◽  
...  
Keyword(s):  
High Stability ◽  
Screening Method ◽  
Optoelectronic Properties ◽  
Metal Halide ◽  
Lead Free ◽  
Computational Screening ◽  
Halide Perovskites ◽  
Optoelectronic Applications ◽  
Free Metal

A hierarchical computational screening method is used to find layered lead-free metal halide perovskites with high stability and outstanding optoelectronic properties.

Air-stable formamidinium/methylammonium mixed lead iodide perovskite integral microcrystals with low trap density and high photo-responsivity

2019 ◽  
Vol 21 (6) ◽  
pp. 3106-3113 ◽  
Author(s):  
Guangbao Wu ◽  
Jiyu Zhou ◽  
Rui Meng ◽  
Baoda Xue ◽  
Huiqiong Zhou ◽  
...  
Keyword(s):  
Optoelectronic Properties ◽  
Trap Density ◽  
Lead Iodide ◽  
Halide Perovskites ◽  
The Stability ◽  
The Impact

Here based on integral microcrystals (IMC) of halide perovskites containing formamidinium (FA)/methylammonium (MA) mixed cations, we investigate the impact of the addition of MAPbBr3 on the stability and optoelectronic properties in FA-based IMC films.

scholarly journals A Review on Lead-Free Hybrid Halide Perovskites as Light Absorbers for Photovoltaic Applications Based on Their Structural, Optical, and Morphological Properties

Molecules ◽  
2020 ◽  
Vol 25 (21) ◽  
pp. 5039
Author(s):  
Shadrack J. Adjogri ◽  
Edson L. Meyer
Keyword(s):  
Perovskite Solar Cells ◽  
Lead Free ◽  
Morphological Properties ◽  
Chemical Compositions ◽  
Hybrid Perovskite ◽  
Photovoltaic Applications ◽  
Halide Perovskites ◽  
Halide Perovskite ◽  
The Stability ◽  
Light Absorbers

Despite the advancement made by the scientific community in the evolving photovoltaic technologies, including the achievement of a 29.1% power conversion efficiency of perovskite solar cells over the past two decades, there are still numerous challenges facing the advancement of lead-based halide perovskite absorbers for perovskite photovoltaic applications. Among the numerous challenges, the major concern is centered around the toxicity of the emerging lead-based halide perovskite absorbers, thereby leading to drawbacks for their pragmatic application and commercialization. Hence, the replacement of lead in the perovskite material with non-hazardous metal has become the central focus for the actualization of hybrid perovskite technology. This review focuses on lead-free hybrid halide perovskites as light absorbers with emphasis on how their chemical compositions influence optical properties, morphological properties, and to a certain extent, the stability of these perovskite materials.

A high performance perovskite CH3NH3PbCl3 single crystal photodetector: benefiting from an evolutionary preparation process

2019 ◽  
Vol 7 (18) ◽  
pp. 5442-5450 ◽  
Author(s):  
Zhishuai Yuan ◽  
Wei Huang ◽  
Shoutao Ma ◽  
Gang Ouyang ◽  
Wei Hu ◽  
...  
Keyword(s):  
Single Crystal ◽  
High Performance ◽  
Optoelectronic Properties ◽  
Preparation Process ◽  
Semiconducting Materials ◽  
Inorganic Lead ◽  
Halide Perovskites ◽  
Lead Halide

Hybrid organic–inorganic lead halide perovskites (CH3NH3PbX3, X = Cl, Br, or I) are deemed to be the highest potential semiconducting materials due to their unique optoelectronic properties.

scholarly journals Composition and Dimension Dependent Static and Dynamic Stabilities of Inorganic Mixed Halide Antimony Perovskites

2021 ◽  
Author(s):  
Jack Yang
Keyword(s):  
Density Functional ◽  
Configurational Entropy ◽  
Density Functional Theory Calculations ◽  
Optoelectronic Properties ◽  
Lead Free ◽  
Photovoltaic Devices ◽  
Functional Theory ◽  
Inorganic Lead ◽  
Electronic Dynamics ◽  
Important Approach

Halide intermixing is an important approach to stabilise halide perovskite in the phase that gives the best optoelectronic properties, whereas replacing Pb is critical for eliminating the material toxicity to meet the requirements for domestic applications. Recently, all-inorganic lead-free Cs3Sb2I9 emerges as a promising lead-free absorber, with its optoelectronic properties being further controllable by manipulating its structural dimensionality (0D or 2D) via composition engineering. In particular, superior photoconversion efficiency (up to 5 %) under indoor illumination with high photostabilities have been demonstrated experimentally in 2D Cs3Sb2ClyI9-y}. To gain a more thorough understanding on how the properties of this family of materials are controlled by their chemistry and dimensionality, here, we employ density functional theory calculations to explore the phase stability, structural and electronic dynamics of Cs3Sb2X9 (X=Br and Cl) across 74 different combinations of composition/dimensionality. The results show that Cs3Sb2X9 solid solutions are predominantly stabilised by configurational entropy rather than enthalpy. In stark contrast to cubic inorganic lead/tin halides perovskites, Cs3Sb2X9 are dynamically more stable at 300 K, as reflected by their low vibrational anharmonicities, the values of which also exhibit weak compositional dependency. This consequentially reduces the strength of electron-phonon couplings, thus enhancing the photoexcited carrier lifetime in these materials, which further demonstrates their promising potential to be integrated into indoor photovoltaic devices.

All-inorganic lead-free perovskites for optoelectronic applications

2019 ◽  
Vol 3 (3) ◽  
pp. 365-375 ◽  
Author(s):  
Xingtao Wang ◽  
Taiyang Zhang ◽  
Yongbing Lou ◽  
Yixin Zhao
Keyword(s):  
Lead Free ◽  
Inorganic Lead ◽  
Halide Perovskites ◽  
Optoelectronic Applications

All inorganic lead free halide perovskites have successfully emerged as revolutionary optoelectronic semiconductors for use in various applications.

Recent Advances toward Environment-Friendly Photodetectors Based on Lead-Free Metal Halide Perovskites and Perovskite Derivatives

2021 ◽  
Author(s):  
Ying Li ◽  
Zhifeng Shi ◽  
Wenqing Liang ◽  
Jingli Ma ◽  
Xu Chen ◽  
...  
Keyword(s):  
Charge Transport ◽  
Carrier Mobility ◽  
Optoelectronic Properties ◽  
Metal Halide ◽  
Lead Free ◽  
Environment Friendly ◽  
High Carrier Mobility ◽  
High Carrier ◽  
Halide Perovskites ◽  
Free Metal

Recently, metal-halide perovskites have emerged as promising materials for photodetectors (PDs) applications owing to their superior optoelectronic properties, such as ambipolar charge transport characteristics, high carrier mobility, and so on....

scholarly journals Composition and Dimension Dependent Static and Dynamic Stabilities of Inorganic Mixed Halide Antimony Perovskites

2021 ◽  
Author(s):  
Jack Yang
Keyword(s):  
Density Functional ◽  
Configurational Entropy ◽  
Density Functional Theory Calculations ◽  
Optoelectronic Properties ◽  
Lead Free ◽  
Photovoltaic Devices ◽  
Functional Theory ◽  
Inorganic Lead ◽  
Electronic Dynamics ◽  
Important Approach

Halide intermixing is an important approach to stabilise halide perovskite in the phase that gives the best optoelectronic properties, whereas replacing Pb is critical for eliminating the material toxicity to meet the requirements for domestic applications. Recently, all-inorganic lead-free Cs3Sb2I9 emerges as a promising lead-free absorber, with its optoelectronic properties being further controllable by manipulating its structural dimensionality (0D or 2D) via composition engineering. In particular, superior photoconversion efficiency (up to 5 %) under indoor illumination with high photostabilities have been demonstrated experimentally in 2D Cs3Sb2ClyI9-y}. To gain a more thorough understanding on how the properties of this family of materials are controlled by their chemistry and dimensionality, here, we employ density functional theory calculations to explore the phase stability, structural and electronic dynamics of Cs3Sb2X9 (X=Br and Cl) across 74 different combinations of composition/dimensionality. The results show that Cs3Sb2X9 solid solutions are predominantly stabilised by configurational entropy rather than enthalpy. In stark contrast to cubic inorganic lead/tin halides perovskites, Cs3Sb2X9 are dynamically more stable at 300 K, as reflected by their low vibrational anharmonicities, the values of which also exhibit weak compositional dependency. This consequentially reduces the strength of electron-phonon couplings, thus enhancing the photoexcited carrier lifetime in these materials, which further demonstrates their promising potential to be integrated into indoor photovoltaic devices.

Lead-Free Metal Halide Perovskite Nanocrystals for Photocatalysis in Water

2019 ◽  
Author(s):  
Subhajit Bhattacharjee ◽  
Sonu Pratap Chaudhary ◽  
Sayan Bhattacharyya
Keyword(s):  
Charge Carrier ◽  
Wide Spectrum ◽  
Real Life ◽  
Metal Halide ◽  
Lead Free ◽  
Water Medium ◽  
Type I ◽  
Type Ii ◽  
Perovskite Layer ◽  
Halide Perovskites

<p>Metal halide perovskites with high absorption coefficient, direct generation of free charge carriers, excellent ambipolar charge carrier transport properties, point-defect tolerance, compositional versatility and solution processability are potentially transforming the photovoltaics and optoelectronics industries. However their limited ambient stability, particularly those of iodide perovskites, obscures their use as photocatalysts especially in aqueous medium. In an unprecedented approach we have exploited the photo-absorption property of the less toxic lead-free Cs<sub>3</sub>Bi<sub>2</sub>X<sub>9 </sub>(X = Br, I) nanocrystals (NCs) to catalyse the degradation of water pollutant organic dye, methylene blue (MB) in presence of visible light at room temperature. After providing a proof-of-concept with bromide perovskites in isopropanol, the perovskites are employed as photocatalysts in water medium by designing perovskite/Ag<sub>2</sub>S and perovskite/TiO<sub>2 </sub>composite systems, with Type I (or quasi Type II) and Type II alignments, respectively. Ag<sub>2</sub>S and TiO<sub>2</sub> coatings decelerate penetration of water into the perovskite layer while facilitating charge carrier extraction. With a minimal NC loading, Cs<sub>3</sub>Bi<sub>2</sub>I<sub>9</sub>/Ag<sub>2</sub>S degrades ~90% MB within an hour. Our approach has the potential to unravel the photocatalytic properties of metal halide perovskites for a wide spectrum of real-life applications. </p>

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