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Crystals
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Advances in Halide Perovskite Materials
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Advances in Halide Perovskite Materials

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Organic Crystalline Materials".

Deadline for manuscript submissions: closed (31 October 2022) | Viewed by 7774

Special Issue Editors

Dr. Rabi Khanal

E-Mail Website
Guest Editor
Oak Ridge National Laboratory, Oak Ridge, TN 37830, USA
Interests: hybrid halide perovskites; oxide semiconductors; amorphous oxides; nuclear materials; surface and interfaces in perovskites and MXenes; electronic structure calculations
Dr. Byungkyun Kang

E-Mail Website
Guest Editor
Brookhaven National Laboratory, Upton, NY 11973, USA
Interests: organic semiconductors; hybrid/composite semiconductors; photovoltaic; optoelectronic devices; detectors
Dr. Dmitri Donetski

E-Mail Website
Guest Editor
Department of Electrical and Computer Engineering, Stony Brook University, Stony Brook, NY 11794, USA
Interests: molecular beam epitaxy of III-V semiconductor compounds; growth on lattice mismatched substrates; strained layer superlattices; carrier recombination and transport in semiconductor heterostructures; optoelectronic devices and integrated circuits
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The excellent electronic properties and incredible photovoltaic performance of hybrid organic–inorganic perovskites have brought significant attention to this class of halide semiconductors, resulting in the recent surge in active study of halide semiconductors and insulators. These materials are used in various optoelectronic devices, such as highly efficient perovskite solar cells and light-emitting diodes. Therefore, understanding and tuning the halide perovskites' structural and optoelectronic properties is essential in the search for materials with targeted properties.

In halide semiconductors or insulators, defect formation plays an essential role in carrier generation and transport. Along with studying the extrinsic defects so as to tune the electronic structure, finding intrinsic defects, such as vacancy, un-intentional defects, polarons, and excitons, is essential in order to understand the physics of the system, because we cannot avoid the formation of defects, and those defects alter the host properties. For instance, defect tolerance in organic–inorganic hybrid perovskite plays a critical role because of its unprecedented carrier diffusion length, resulting in enhanced photovoltaic efficiency. In contrast, zero-dimensional perovskite (Cs4PbBr6) is a promising compound with an excellent high photoluminescence quantum yield, and although its green emission source has not yet been identified, experimentation suggests that there is stable binding energy of exciton, which is usually a hole and electron recombination centre. Because both materials have the same perovskite structure but with opposite properties, they constitute an excellent example to investigate carrier transport mechanisms regarding exciton formation in halide perovskite. 

This Special Issue is aimed at designing advanced halide perovskite, inviting papers on, but not limited to, the following topics: design, synthesis, and characterizations of perovskite; from bulk- to nano- and zero-dimensional crystals; theoretical calculation for the structure; surface passivation; ligand engineering; post-synthesis treatment; self-assembly; tuning the luminescence; trap states; charge carrier dynamics; stability enhancement; and optoelectronic applications.

Dr. Rabi Khanal
Dr. Byungkyun Kang
Prof. Dr. Dmitri Donetski
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Halide perovskite
  • Optoelectronic devices
  • Defect
  • Luminescence
  • Photovoltaic
  • Charge carrier dynamics
  • Defect passivation
  • Polaron

Published Papers (3 papers)

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Research

11 pages, 2792 KiB  
Article
Phase Transitions and Amorphization of M2AgF4 (M = Na, K, Rb) Compounds at High Pressure
by Jakub Gawraczyński, Łukasz Wolański, Adam Grzelak, Zoran Mazej, Viktor Struzhkin and Wojciech Grochala
Crystals 2022, 12(4), 458; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12040458 - 25 Mar 2022
Cited by 1 | Viewed by 1982
Abstract
We report the results of high-pressure Raman spectroscopy studies of alkali metal fluoroargentates (M2AgF4, where M = Na, K, Rb) combined with theoretical and X-ray diffraction studies for the K member of the series. Theoretical density functional calculations predict [...] Read more.
We report the results of high-pressure Raman spectroscopy studies of alkali metal fluoroargentates (M2AgF4, where M = Na, K, Rb) combined with theoretical and X-ray diffraction studies for the K member of the series. Theoretical density functional calculations predict two structural phase transitions for K2AgF4: one from low-pressure monoclinic P21/c (beta) phase to intermediate-pressure tetragonal I42d structure at 6 GPa, and another to high-pressure triclinic P1 phase at 58 GPa. However, Raman spectroscopy and X-ray diffraction data indicate that both polymorphic forms of K2AgF4, as well as two other fluoroargentate phases studied here, undergo amorphization at pressures as low as several GPa. Full article
(This article belongs to the Special Issue Advances in Halide Perovskite Materials)
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16 pages, 4894 KiB  
Article
Charge Compensation by Iodine Covalent Bonding in Lead Iodide Perovskite Materials
by Anthony Ruth, Michael Holland, Angus Rockett, Erin Sanehira, Michael D. Irwin and K. Xerxes Steirer
Crystals 2022, 12(1), 88; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12010088 - 09 Jan 2022
Cited by 2 | Viewed by 2761
Abstract
Metal halide perovskite materials (MHPs) are a family of next-generation semiconductors that are enabling low-cost, high-performance solar cells and optoelectronic devices. The most-used halogen in MHPs, iodine, can supplement its octet by covalent bonding resulting in atomic charges intermediate to I− and [...] Read more.
Metal halide perovskite materials (MHPs) are a family of next-generation semiconductors that are enabling low-cost, high-performance solar cells and optoelectronic devices. The most-used halogen in MHPs, iodine, can supplement its octet by covalent bonding resulting in atomic charges intermediate to I− and I0. Here, we examine theoretically stabilized defects of iodine using density functional theory (DFT); defect formation enthalpies and iodine Bader charges which illustrate how MHPs adapt to stoichiometry changes. Experimentally, X-ray photoelectron spectroscopy (XPS) is used to identify perovskite defects and their relative binding energies, and validate the predicted chemical environments of iodine defects. Examining MHP samples with excess iodine compared with near stoichiometric samples, we discern additional spectral intensity in the I 3d5/2 XPS data arising from defects, and support the presence of iodine trimers. I 3d5/2 defect peak areas reveal a ratio of 2:1, matching the number of atoms at the ends and middle of the trimer, whereas their binding energies agree with calculated Bader charges. Results suggest the iodine trimer is the preferred structural motif for incorporation of excess iodine into the perovskite lattice. Understanding these easily formed photoactive defects and how to identify their presence is essential for stabilizing MHPs against photodecomposition. Full article
(This article belongs to the Special Issue Advances in Halide Perovskite Materials)
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11 pages, 3070 KiB  
Article
Growth and Characterisation of Layered (BA)2CsAgBiBr7 Double Perovskite Single Crystals for Application in Radiation Sensing
by Valeria Murgulov, Catherine Schweinle, Michael Daub, Harald Hillebrecht, Michael Fiederle, Václav Dědič and Jan Franc
Crystals 2021, 11(10), 1208; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11101208 - 07 Oct 2021
Cited by 2 | Viewed by 1806
Abstract
A recent publication on single crystals of two-dimensional, layered organic–inorganic (BA)2CsAgBiBr7 double perovskite (BA+ = CH3CH23NH3+) suggested the great potential of this semiconductor material in the detection of [...] Read more.
A recent publication on single crystals of two-dimensional, layered organic–inorganic (BA)2CsAgBiBr7 double perovskite (BA+ = CH3CH23NH3+) suggested the great potential of this semiconductor material in the detection of X-ray radiation. Our powder XRD measurement confirms the crystallinity and purity of all samples that crystallise in the monoclinic space group P21/m, while the single crystal XRD measurements reveal the dominant {001} lattice planes. The structure–property relationship is reflected in the lower resistivity values determined from the van der Pauw measurements (1.65–9.16 × 1010 Ωcm) compared to those determined from the IV measurements (4.19 × 1011–2.67 × 1012 Ωcm). The density of trap states and charge-carrier mobilities, which are determined from the IV measurements, are 1.12–1.76 × 1011 cm–3 and 10−5–10−4 cm2V–1s–1, respectively. The X-ray photoresponse measurements indicate that the (BA)2CsAgBiBr7 samples synthesised in this study satisfy the requirements for radiation sensors. Further advances in crystal growth are required to reduce the density of defects and improve the performance of single crystals. Full article
(This article belongs to the Special Issue Advances in Halide Perovskite Materials)
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