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How does the incorporation of metallic dopants (Cu, Ag, Au) affect the direct band gap of MAPbI3 perovskite materials?

Electronic band structure

Perovskite solar cell

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The incorporation of metallic dopants like Cu, Ag, and Au influences the direct band gap of MAPbI3 perovskite materials differently. Cu doping in CsPbBr3 leads to a bandgap reduction due to the contribution of Cu-3d orbitals to the Valence Band Maximum (VBM) and localized lattice distortion . Au doping in Pb-free double halide perovskite results in an increased band gap, enhancing its properties for solar cell applications . Co-doping BaTiO3 with Cu and Te reduces the band gap, maintaining ferroelectric properties, potentially useful for photocatalysis and photovoltaics . Fe doping in MAPbI3 microwires alters the physical properties, suppressing charge carrier mobility and dielectric constant . Lastly, Ca doping at the Ba site in BaZrS3 perovskites reduces the band gap, making it a superior choice for band gap tuning in photovoltaic applications .

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Journal Article•DOI Machine Learning-Aided Band Gap Engineering of BaZrS3 Chalcogenide Perovskite. Shyam Sharma, Zachary Ward, Kevin Bhimani, Mukul M. Sharma, Trevor David Rhone, Su-Fei Shi, Humberto Terrones, Nikhil Koratkar - Show less +7 more 04 Apr 2023-ACS Applied Materials & Interfaces 1 Citations	Not addressed in the paper.
Journal Article•DOI Tailoring the Optical, Electronic, and Magnetic Properties of MAPbI(3) through Self-Assembled Fe Incorporation A. Bonadio, Fernando P. Sabino, Aryane Tofanello, Andre L. M. Freitas, V. G. de Paula, Gustavo M. Dalpian, Jas Souza - Show less +6 more 09 Jul 2021-Journal of Physical Chemistry C 3 Citations	Not addressed in the paper.
Open access•Journal Article•DOI Band Gap Reduction in Ferroelectric BaTiO3 Through Heterovalent Cu-Te Co-Doping for Visible-Light Photocatalysis Rohit Kumar Rohj, Akmal Hossain, Priya Mahadevan, D. D. Sarma - Show less +3 more 24 May 2021-Frontiers in Chemistry 7 Citations	Not addressed in the paper.
Open access•DOI Effect of Substitutional Point Defect of Gold (Au) in Indium (In) Site of Double Halide Perovskite (Cs2InSbCl6) I Magaji, A Shuaibu, M. S Abubakar, M Isah - Show less +3 more 29 Nov 2021	Not addressed in the paper.
Journal Article•DOI Bandgap Engineering of Cesium Lead Halide Perovskite CsPbBr3 through Cu Doping Qiaoqian Wu, Jinping Li, Shaoming Xue, Yiting Zhao, Qiuhong Huo, Jun Mi, Cheng-Bo Guan, Wei-Yan Cong, Ying Liu, J. Ren - Show less +9 more 27 Jul 2022-Advanced theory and simulations 3 Citations	Not addressed in the paper.

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How does the incorporation of metallic dopants (Cu, Ag, Au) affect the direct band gap of perovskite materials?5 answersThe incorporation of metallic dopants like Cu, Ag, and Au in perovskite materials significantly impacts their direct band gap. Research shows that doping with Cu in double perovskite Cs2AgInCl6 results in a decrease in the band gap with increasing Cu content, enhancing the material's optoelectronic properties. Similarly, Cu intercalation in Cu(LaTa2O7)2 perovskites induces a red-shift in the band gap compared to the pristine perovskite, leading to improved photocatalytic activity. Moreover, Au doping in Pb-free double halide perovskites increases the band gap value, enhancing the material's absorption coefficient and optical conductivity, making it a promising candidate for solar cell applications. These findings highlight the crucial role of metallic dopants in tailoring the band gap of perovskite materials for various optoelectronic applications.

What is the bandgap of Cs2AgBiBr6 perovskite?4 answersThe bandgap of Cs2AgBiBr6 perovskite can be tuned from 2.18 eV to 1.61 eV through hydrogenation treatment. The wide and indirect bandgap of Cs2AgBiBr6 film limits its light absorption ability, resulting in a lower photoelectronic conversion efficiency (PCE). However, by using a hydrogenation method, the highest PCE of hydrogenated Cs2AgBiBr6 perovskite solar cell has been improved up to 6.58%. The interstitial doping of atomic hydrogen in Cs2AgBiBr6 lattice not only adjusts its valence and conduction band energy levels, but also optimizes the carrier mobility and carrier lifetime. The bandgap of Cs2AgBiBr6 can also be increased progressively with increasing Cl content in anion-mixed Cs2AgBiBr6−xClx compounds.

How does the spin-orbit coupling affect the band gap of perovskites?5 answersSpin-orbit coupling (SOC) has a significant impact on the band gap of perovskites. In two-dimensional hybrid organic-inorganic perovskites, the spin splitting induced by SOC depends on the arrangement of organic motifs and the orientation of the organic spacer molecules. SOC opens a gap between the valence and conduction bands in perovskites A3SnO (A = Ca, Sr, Ba), resulting in narrow direct band gaps. The accurate calculation of the band gap in halide perovskites using density functional theory (DFT) requires the inclusion of SOC effects, especially for Pb-containing compounds. SOC in lead halide perovskites reduces non-radiative electron-hole recombination by reshaping the electron and hole wave functions and causing spin mismatch. In two-dimensional halide perovskites, SOC significantly lowers the band gaps in certain intramolecular band alignments, while having a negligible effect in others.

Doping material in the perovskite solar cell5 answersDoping materials play a crucial role in enhancing the performance and stability of perovskite solar cells (PSCs). Several doping materials have been investigated in the literature. Li et al. examined the effect of ionic liquids with cations as dopants in PSCs, which resulted in devices with an efficiency of 22.74% and retained 91% of their initial efficiency after 1000 hours. Royo et al. synthesized a novel dopant-free spiro-type fluorine core-based hole-transporting material (HTM) for PSCs, which showed a power conversion efficiency (PCE) of 15.77% and improved fill factor compared to PEDOT:PSS. Tumen-Ulzii et al. developed a new HTL material, TBTD, which provided better hole extraction and achieved a PCE of 21% in PSCs. Ren et al. used 1‐naphthalene acetic acid potassium salt (K‐NAA) as a dopant, resulting in devices with a champion PCE of 19.86% and maintained 92% of its initial efficiency after 700 hours. Hubalek et al. used monoethanolamine (MEA) as an interfacial modification layer, which improved the efficiency and stability of PvSCs.

What types of dopant ions are used in perovskites?5 answersDopant ions used in perovskites include rubidium (Rb), manganese (Mn), and counter ions.

Is perovskite has plasmonic properties?5 answersPerovskite materials have been found to exhibit plasmonic properties. Plasmonic effects, such as localized surface plasmon resonance (LSPR), have been observed in perovskite films when deposited on silver island films (SIF) or when silver nanoparticles are embedded within the perovskite layer. These plasmonic effects have been shown to enhance the optical properties of perovskite films, including improved light harvesting, increased absorptance at specific wavelengths, and higher photoemission efficiency. Additionally, the use of gold nanoparticles has been explored to enhance the optical characteristics of perovskite solar cells, with the aim of overlapping the plasmonic resonance spectrum with the low absorption spectrum of the perovskite material. Therefore, perovskite materials do exhibit plasmonic properties, which can be harnessed for various applications in tunable photoelectronic devices and solar energy harvesting.

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