Theoretical insights into monovalent-metal-cation transmutation effects on lead-free halide double perovskites for optoelectronic applications

Adhikari, Surajit; Johari, Priya

doi:10.1103/physrevmaterials.7.075401

Cited by 9 publications

(5 citation statements)

References 76 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, a distortion in the bond lengths of the [SbCl 6−δ Br δ ] and [AgCl 6−δ Br δ ] polyhedra is observed, i.e., resulting in a flattening of octahedra and reducing the symmetry of this compound to I 4/ mmm ( D 4 h ). While this distortion is almost insignificant from a structural point of view, the literature often reports this structure as cubic with the Fm 3̅ m ( O h ) space group. , Nevertheless, this minor distortion leads to a reduction in the symmetry operations and therefore in the vibrational active modes, as can be displayed in the vibrational analysis. A correspondence between δ = 2 and 4, and for δ = 1 and 5 with the Imm 2 ( C 2 v ) and I 4 mm ( C 4 v ) space groups, respectively, can be observed.…”

Section: Resultsmentioning

confidence: 99%

Exploring the Halide Exchange Engineering on Lead-free Cs₂AgSbCl_6−δBr_δ Mixed-Halide Double Perovskite: A DFT Study

Laranjeira,

Azevedo,

La Porta

et al. 2024

J. Phys. Chem. C

View full text Add to dashboard Cite

Halide perovskites, commonly studied in optoelectronics, have an ABX 3 structure, where A + is a monovalent cation, B 2+ is a divalent cation, and X − is a halide ion. The use of the Pb 2+ ion in the B site has generated some concern regarding its toxicity in a possible large-scale application. To address this, replacing Pb 2+ with heterovalent elements is explored to obtain double halide perovskites, denoted as A 2 B′B″X 6 , where B′ and B″ are trivalent and monovalent cations, respectively. Anion exchange reactions can tailor the optical and electronic properties of these structures by band gap energy control. This study seeks to reveal the strong correlation between the structure composition of Cs2AgSbCl 6−δ Br δ mixed-halide double perovskites by means of computational simulations. These structures consist of three-dimensional (3D) lattices of [SbCl 6−δ Br δ ] and [AgCl 6−δ Br δ ] distorted octahedral clusters. For different δ values, the compounds exhibit different space groups: I4mm (C 4v ) for δ = 2 and 4, remaining I4mm (C 4v ) for δ = 1 and 5, and showing R3m (C 3v ) symmetry for δ = 3. Incorporating Br − significantly reduces structural organization in short and long ranges. All Cs 2 AgSbCl 6−δ Br δ compounds exhibit indirect band gap energy at the X → L point, reducing from 2.72 to 1.77 eV with the increased Br content.

show abstract

Section: Resultsmentioning

confidence: 99%

Exploring the Halide Exchange Engineering on Lead-free Cs₂AgSbCl_6−δBr_δ Mixed-Halide Double Perovskite: A DFT Study

Laranjeira,

Azevedo,

La Porta

et al. 2024

J. Phys. Chem. C

View full text Add to dashboard Cite

show abstract

“…Lead-free halide double perovskites (DPs) are a great addition to this class of materials due to their ability to overcome concerns related to toxicity and stability. By substituting the bivalent Pb 2+ cations with heterovalent (mono and trivalent) cations, DPs achieved enhanced stability and nontoxicity in their chemical structure A 2 B I B III X 6 . , Early reports on DPs such as Cs 2 AgBiBr 6 , Cs 2 AgSbCl 6 , and Cs 2 CuSbCl 6 suggested their suitability for optoelectronic devices such as light emitting diodes (LEDs), photodetectors, photocatalysts, and photovoltaics. − However, their indirect bandgap, , leads to inferior optoelectronic device performance. − Out of all these DP materials, Cs 2 AgInCl 6 (CAIC) has demonstrated a direct bandgap with optimal optoelectronic characteristics, including long carrier lifetimes, good moisture, light, and heat stability. − …”

Section: Introductionmentioning

confidence: 99%

Temperature-Dependent Structure–Property Relationship of Mn-Doped Cs₂AgInCl₆ Thin Films Impacts Its Application as a Self-Powered UV Photodetector

Lavadiya,

Ahmed,

Barman

et al. 2024

ACS Appl. Electron. Mater.

View full text Add to dashboard Cite

Lead-free halide double perovskites (DP) have garnered significant attention as potential substitutes for lead halide systems in optoelectronic applications. In this context, Cs 2 AgInCl 6 (CAIC), a wide and direct bandgap DP, exhibits considerable promise as a material for ultraviolet photodetectors. However, the processing of thin films composed of CAIC nanocrystals (NCs) has demonstrated significant challenges. Herein, we study the temperature-dependent structure−property relationship of CAIC and Mn-doped CAIC NCs in this work. These films were pre-and post annealed at 100−300 °C to determine their effect on self-powered UV photodetectors. X-ray diffraction (XRD) and atomic force microscopy (AFM) data revealed that the perovskite phase of pristine and Mn-doped CAIC NCs remained stable until a specific annealing temperature was reached but significantly changed at 300 °C. Mn-doped samples show phase orientation changes at 150 °C due to lattice dilatation. Broad photoluminescence (PL) spectra are observed due to the emission of self-trapped exciton (STE) states from [AgCl] −5 octahedra deformation, which was strongly dependent on annealing temperatures. AFM, UV−visible absorption, Raman, and time-resolved PL investigations improved our understanding of surface physics, shape, optical properties, and charge carrier lifetimes. Finally, self-powered UV photodetectors were made using the best annealed 150 °C temperature of both pristine and Mn-doped CAIC NCs thin films exhibiting good figures of merits. These devices had responsivities of 0.03 and 0.06 A/W and on/off ratios of 129 and 271, respectively. The photophysical phenomena and device characterizations discussed in this study are anticipated to offer insights into the fundamental understanding and correlation of optoelectronic applications.

show abstract

“…Recently, photocatalysis-activated composites have been used to degrade persistent compounds in the presence of visible LED light . Most commercial LEDs contain InGaN, which can produce near-UV, violet, blue, or green light within a wavelength range of 395 to 530 nm …”

Section: Introductionmentioning

confidence: 99%

TiO₂-Decorated by Nano-γ-Fe₂O₃ as a Catalyst for Efficient Photocatalytic Degradation of Orange G Dye under Eco-friendly White LED Irradiation

Halfadji,

Chougui,

Djeradi

et al. 2023

ACS Omega

View full text Add to dashboard Cite

Azo dyes make up a major class of dyes that have been widely studied for their diverse applications. In this study, we successfully applied nano-γ-Fe 2 O 3 /TiO 2 as a nanocatalyst to improve the photodegradation efficiency of azo dyes (Orange G (OG) dye as a model) from aqueous solution under white lightemitting diode (LED) irradiation. We also investigated the degradation mechanisms and pathways of OG dye as well as the effects of the initial pH value, amount of H 2 O 2 , catalyst dosage, and dye concentration on the degradation processes. The characterizations of nano-γ-Fe 2 O 3 and γ-Fe 2 O 3 Nps/TiO 2 were carried out using various techniques, including X-ray diffractometry, scanning electron microscopy, energy-dispersive X-ray spectroscopy, Fourier transform infrared spectroscopy, and UV− visible spectroscopy. The efficiency of the photodegradation reaction of OG was found to follow pseudo-first-order kinetics (Langmuir−Hinshelwood model) with a rate constant of 0.0338 min −1 and an R 2 of 0.9906. Scavenger experiments revealed that hydroxyl radicals and superoxide anion radicals were the dominant species in the OG photocatalytic oxidation mechanism. This work provides a new method for designing highly efficient heterostructure-based photocatalysts (γ-Fe 2 O 3 Nps/TiO 2 ) based on LED light irradiation for environmental applications.

show abstract

Theoretical insights into monovalent-metal-cation transmutation effects on lead-free halide double perovskites for optoelectronic applications

Cited by 9 publications

References 76 publications

Exploring the Halide Exchange Engineering on Lead-free Cs₂AgSbCl_6−δBr_δ Mixed-Halide Double Perovskite: A DFT Study

Exploring the Halide Exchange Engineering on Lead-free Cs₂AgSbCl_6−δBr_δ Mixed-Halide Double Perovskite: A DFT Study

Temperature-Dependent Structure–Property Relationship of Mn-Doped Cs₂AgInCl₆ Thin Films Impacts Its Application as a Self-Powered UV Photodetector

TiO₂-Decorated by Nano-γ-Fe₂O₃ as a Catalyst for Efficient Photocatalytic Degradation of Orange G Dye under Eco-friendly White LED Irradiation

Contact Info

Product

Resources

About

Theoretical insights into monovalent-metal-cation transmutation effects on lead-free halide double perovskites for optoelectronic applications

Cited by 9 publications

References 76 publications

Exploring the Halide Exchange Engineering on Lead-free Cs2AgSbCl6−δBrδ Mixed-Halide Double Perovskite: A DFT Study

Exploring the Halide Exchange Engineering on Lead-free Cs2AgSbCl6−δBrδ Mixed-Halide Double Perovskite: A DFT Study

Temperature-Dependent Structure–Property Relationship of Mn-Doped Cs2AgInCl6 Thin Films Impacts Its Application as a Self-Powered UV Photodetector

TiO2-Decorated by Nano-γ-Fe2O3 as a Catalyst for Efficient Photocatalytic Degradation of Orange G Dye under Eco-friendly White LED Irradiation

Contact Info

Product

Resources

About

Exploring the Halide Exchange Engineering on Lead-free Cs₂AgSbCl_6−δBr_δ Mixed-Halide Double Perovskite: A DFT Study

Exploring the Halide Exchange Engineering on Lead-free Cs₂AgSbCl_6−δBr_δ Mixed-Halide Double Perovskite: A DFT Study

Temperature-Dependent Structure–Property Relationship of Mn-Doped Cs₂AgInCl₆ Thin Films Impacts Its Application as a Self-Powered UV Photodetector

TiO₂-Decorated by Nano-γ-Fe₂O₃ as a Catalyst for Efficient Photocatalytic Degradation of Orange G Dye under Eco-friendly White LED Irradiation