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Crystals
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Crystal Structures and Applications of Perovskite Halides in Solar Cells
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Crystal Structures and Applications of Perovskite Halides in Solar Cells

A special issue of Crystals (ISSN 2073-4352).

Deadline for manuscript submissions: 20 August 2025 | Viewed by 2527

Special Issue Editors

Dr. Yutong Ren

E-Mail Website
Guest Editor
Department of Electrical and Computer Engineering, Princeton University, Princeton, NJ 08544, USA
Interests: electronic; chemical; structural; electrical properties of semiconductors relevant to thin-film electronic devices
Dr. Sawanta Mali

E-Mail Website
Guest Editor
Polymer Energy Materials Laboratory, School of Chemical Engineering, Chonnam National University, Gwangju 61186, Korea
Interests: synthesis; 1D and 3D nanostructures; perovskite solar cells; solar cells
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Perovskite solar cells (PSCs), which utilize perovskite halide materials as the light-absorbing layer, offer significant advantages such as low cost, flexible processing, solution-based fabrication, and high efficiency, making them highly promising for practical applications. The exploration of crystal structures in perovskite halides has significantly advanced our understanding and application of these materials in PSCs.

This Special Issue focuses on recent breakthroughs in the crystal chemistry of perovskite halides and their implications for photovoltaic technology. It provides a comprehensive overview of various perovskite halide compounds, detailing their crystallographic properties investigated through advanced techniques like X-ray diffraction and transmission electron microscopy. For practical applications, the formation of highly crystalline-oriented grains in thin-film configurations is critical, as these features significantly influence the photovoltaic performance of PSCs.

This Special Issue reviews recent progress in the fabrication of high-quality perovskite films, highlighting the correlation between film morphology, crystalline quality, and power conversion efficiency. Furthermore, it addresses future challenges and the prospects for commercialization, providing a roadmap for the development and deployment of PSC technology.

Dr. Yutong Ren
Dr. Sawanta Mali
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 2100 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

  • crystal structures
  • perovskite halides
  • solar cells
  • X-ray diffraction
  • transmission electron microscopy
  • thin films
  • power conversion efficiency

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Published Papers (2 papers)

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Research

11 pages, 1197 KiB  
Article
Ab Initio Investigation of the Mechanics and Thermodynamics of the Cubic EuAlO3 and GdAlO3 Perovskites for Optoelectronic Applications
by Adel Bandar Alruqi and Nicholas O. Ongwen
Crystals 2024, 14(12), 1084; https://doi.org/10.3390/cryst14121084 - 16 Dec 2024
Viewed by 884
Abstract
Perovskites are currently becoming common in the field of optoelectronics, owing to their promising properties such as electrical, optical, thermoelectric, and electronic. Although mechanical and thermal properties also play a crucial part in the functioning of the optoelectronic devices, they have scarcely been [...] Read more.
Perovskites are currently becoming common in the field of optoelectronics, owing to their promising properties such as electrical, optical, thermoelectric, and electronic. Although mechanical and thermal properties also play a crucial part in the functioning of the optoelectronic devices, they have scarcely been explored. The present work performed an ab initio study of the mechanical and thermal properties of the cubic EuAlO3 and GdAlO3 perovskites for the first time using density functional theory. Quantum Espresso and Themo_pw codes were utilized by employing the generalized gradient approximation. Although the results showed that both materials have good mechanical and thermal properties that are ideal for the above–mentioned applications, EuAlO3 possessed better structural and thermal stability, bulk modulus, Poisson ratio, thermal expansion coefficient, and thermal stress; while GdAlO3 possessed better Young’s modulus and shear modulus. Moreover, the mechanical properties of the two materials turned out to be much better than those of the common materials for optoelectronic applications, while their thermal properties were comparable to that of sapphire glass. Since this study was computational, an experimental verification of the computed properties of the two materials needs to be carried out before they can be commercialized. Full article
(This article belongs to the Special Issue Crystal Structures and Applications of Perovskite Halides in Solar Cells)
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18 pages, 5372 KiB  
Article
Influence of Ionic Liquids on the Functionality of Optoelectronic Devices Employing CsPbBr3 Single Crystals
by Faisal Alresheedi
Crystals 2024, 14(11), 956; https://doi.org/10.3390/cryst14110956 - 31 Oct 2024
Viewed by 1041
Abstract
Regulating the nucleation temperature and growth rates during inverse temperature crystallization (ITC) is vital for obtaining high-quality perovskite single crystals via this technique. Precise control over these parameters enables growing crystals optimized for various optoelectronic devices. In this study, it is demonstrated that [...] Read more.
Regulating the nucleation temperature and growth rates during inverse temperature crystallization (ITC) is vital for obtaining high-quality perovskite single crystals via this technique. Precise control over these parameters enables growing crystals optimized for various optoelectronic devices. In this study, it is demonstrated that incorporating a 1-butyl-3-methylimidazolium bromide (BMIB) ionic liquid into the precursor solution of cesium lead bromide (CsPbBr3) brings about a dual enhancement effect. This includes a reduction in nucleation temperature from 85 °C to 65 °C and a significant improvement in both optoelectronic characteristics and crystal properties. The CsPbBr3 single crystals grown using ITC with BMIB added (method (2)) demonstrate improved chemical and physical properties (crystallinity, lattice strain, nonradioactive recombination, and trap density) compared to CsPbBr3 single crystals produced through conventional 85 °C ITC alone (method (1)). The exceptional quality of CsPbBr3 single crystals produced with the inclusion of BMIB allowed for the development of a highly responsive optoelectronic device, demonstrating heightened sensitivity to green light. The findings of this investigation reveal that the growth of perovskite single crystals assisted by ionic liquid exerts a substantial impact on the characteristics of the crystals. This influence proves advantageous for the development of optoelectronic devices based on single crystals. Full article
(This article belongs to the Special Issue Crystal Structures and Applications of Perovskite Halides in Solar Cells)
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