Highly efficient and stable lead-free cesium copper halide perovskites for optoelectronic applications: A DFT based study

Ali, Md. Lokman; Khan, Mithun; Asad, Md. Abdullah Al; Rahaman, Md. Zahidur

doi:10.1016/j.heliyon.2023.e18816

Cited by 18 publications

(3 citation statements)

References 59 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Yet, in practical applications, the increase in LY may not show linear behavior with the band gap decrease, as cations could influence the quantum yield and charge transport within the material . For QY, the decrease occurs in tandem with the increase in BZA concentration, and this effect can be anticipated due to the reduction in refractive index; see Table S7. Using the QYs, it is noted that the highest LY calc value in ph/keV range surpasses its LY exp , a pattern consistently observed in other studies on scintillation .…”

Section: Results and Discussionmentioning

confidence: 99%

Effect of Dual-Organic Cations on the Structure and Properties of 2D Hybrid Perovskites as Scintillators

Kuddus Sheikh,

Maddalena,

Kowal

et al. 2024

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

Two-dimensional (2D) hybrid organic−inorganic perovskite (HOIP) crystals show promise as scintillating materials for wide-energy radiation detection, outperforming their threedimensional counterparts. In this study, we synthesized single crystals of (PEA 2−x BZA x )PbBr 4 (x ranging from 0.1 to 2), utilizing phenethylammonium (C 6 H 5 CH 2 CH 2 NH 3 + ) and benzylammonium (C 6 H 5 CH 2 NH 3 + ) cations. These materials exhibit favorable optical and scintillation properties, rendering them suitable for high light yield (LY) and fast-response scintillators. Our investigation, employing various techniques such as X-ray diffraction (XRD), photoluminescence (PL), time-resolved (TR) PL, Raman spectroscopy, radioluminescence (RL), thermoluminescence (TL), and scintillation measurements, unveiled lattice strain induced by dual-organic cations in powder X-ray diffraction. Density functional theory analysis demonstrated a maximal 0.13 eV increase in the band gap with the addition of BZA cation addition. Notably, the largest Stokes shift of 0.06 eV was observed in (BZA) 2 PbBr 4 . The dual-organic cation crystals displayed >80% fast component scintillation decay time, which is advantageous for the scintillating process. Furthermore, we observed a dual-organic cations-induced enhancement of electron−hole transfer efficiency by up to 60%, with a contribution of >70% to the fast component of scintillation decay. The crystal with the lowest BZA concentration, (PEA 1.9 BZA 0.1 )PbBr 4 , demonstrated the highest LYs of 14.9 ± 1.5 ph/keV at room temperature. Despite a 55−70% decrease in LY for BZA concentrations >5%, simultaneous reductions in scintillation decay time (12−32%) may work for time-offlight positron emission tomography and photon-counting computed tomography. Our work underscores the crucial role of dualorganic cations in advancing our understanding of 2D-HOIP crystals for materials science and radiation detection applications.

show abstract

Section: Results and Discussionmentioning

confidence: 99%

Effect of Dual-Organic Cations on the Structure and Properties of 2D Hybrid Perovskites as Scintillators

Kuddus Sheikh,

Maddalena,

Kowal

et al. 2024

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

show abstract

“…The bonding between different atoms inside BaTiO 3 before and after doping were investigated by Mulliken bond population calculations [45], which quantify the extent of electron sharing between two atoms, providing deep insights into the bonding characteristics of perovskite materials [46]. It should be noted, however, that negative values for Mulliken bond populations are possible, indicating that the bond type is ionic and relatively easy to break if the absolute value is low [47]. Mulliken bond populations do not have a precise threshold value for distinguishing between ionic and covalent bonds, but a bond with a Mulliken bond population greater than 0.1 is normally considered covalent, according to the literature [48][49][50].…”

Section: Electronic Structurementioning

confidence: 99%

Effects of La-N Co-Doping of BaTiO3 on Its Electron-Optical Properties for Photocatalysis: A DFT Study

Wang,

Zhou,

Zhang

et al. 2024

Molecules

View full text Add to dashboard Cite

In cation–anion co-doping, rare earth elements excel at regulating the electronic structure of perovskites, leading to their improved photocatalytic performance. In this regard, the impact of co-doping rare earth elements at the Ba and Ti sites in BaTiO3 on its electronic and photocatalytic properties was thoroughly investigated based on 2 × 2 × 2 supercell structures of BaTiO3 with different La concentrations of 12.5% and 25% using DFT calculations. The band structure, density of states, charge density difference, optical properties, and the redox band edge of the co-doped models mentioned above were analyzed. The results indicated that the BaTiO3 structure co-doped with 25% La at the Ti site exhibited higher absorption in the visible range and displayed a remarkable photocatalytic water-splitting performance. The introduced La dopant at the Ti site effectively reduced the energy required for electronic transitions by introducing intermediate energy levels within the bandgap. Our calculations and findings of this study provide theoretical support and reliable predictions for the exploration of BaTiO3 perovskites with superior photocatalytic performances.

show abstract

“…The physical properties of a material, and hence its potential uses, are oen analyzed using both experimental and theoretical methods. [10][11][12][13] The arrangement of atoms within a material can signicantly affect its physical characteristics. Perovskite materials encompass a wide range of properties, such as conductivity, insulation, semi-conduction, and superconductivity.…”

Section: Introductionmentioning

confidence: 99%

Pressure-induced tuning of physical properties in high-throughput metal halide MSn₂Br₅ (M = K, Cs) perovskites for optoelectronic applications

Alam,

Nobin,

Ali

2024

RSC Adv.

Self Cite

View full text Add to dashboard Cite

show abstract

Highly efficient and stable lead-free cesium copper halide perovskites for optoelectronic applications: A DFT based study

Cited by 18 publications

References 59 publications

Effect of Dual-Organic Cations on the Structure and Properties of 2D Hybrid Perovskites as Scintillators

Effect of Dual-Organic Cations on the Structure and Properties of 2D Hybrid Perovskites as Scintillators

Effects of La-N Co-Doping of BaTiO3 on Its Electron-Optical Properties for Photocatalysis: A DFT Study

Pressure-induced tuning of physical properties in high-throughput metal halide MSn₂Br₅ (M = K, Cs) perovskites for optoelectronic applications

Contact Info

Product

Resources

About

Highly efficient and stable lead-free cesium copper halide perovskites for optoelectronic applications: A DFT based study

Cited by 18 publications

References 59 publications

Effect of Dual-Organic Cations on the Structure and Properties of 2D Hybrid Perovskites as Scintillators

Effect of Dual-Organic Cations on the Structure and Properties of 2D Hybrid Perovskites as Scintillators

Effects of La-N Co-Doping of BaTiO3 on Its Electron-Optical Properties for Photocatalysis: A DFT Study

Pressure-induced tuning of physical properties in high-throughput metal halide MSn2Br5 (M = K, Cs) perovskites for optoelectronic applications

Contact Info

Product

Resources

About

Pressure-induced tuning of physical properties in high-throughput metal halide MSn₂Br₅ (M = K, Cs) perovskites for optoelectronic applications