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Novel Perovskite Materials and Solar Cells
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Novel Perovskite Materials and Solar Cells

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Materials Chemistry".

Deadline for manuscript submissions: closed (31 December 2023) | Viewed by 3463

Special Issue Editors

Dr. Afzal Khan

E-Mail Website
Guest Editor
State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou, China
Interests: CVD; graphene; wetting; superhydrophobic surfaces; SiC; nanomaterials & nanotechnology; surface science & engineering; materials science & engineering
Dr. Mohammad Ashraf Ali

E-Mail Website1 Website2
Guest Editor
Chemical Engineering Department, College of Engineering, Jazan University, Jazan 45142, Saudi Arabia
Interests: chemical reaction engineering; catalysis; photocatalysis
Prof. Dr. Mohammed Ashraf Gondal

E-Mail Website
Guest Editor
Laser Research Group, Physics Department and Center of Excellence in Nanotechnology (CENT), King Fahd University of Petroleum & Minerals, Dhahran 31261, Saudi Arabia
Interests: nanotechnology; thin films; nanomaterials; synthesis; materials chemistry; optics and lasers; optoelectronics; photonics

Special Issue Information

Dear Colleagues,

Perovskite materials and solar cells have attracted considerable attention from scientists and engineers worldwide due to their promising applications in optoelectronic and photovoltaic technologies. However, the defects concentrated at grain boundaries and on surfaces act as trap states of charge carriers and may trigger the degradation of perovskite material-based optoelectronic devices. Moreover, the commercialization of perovskite material-based optoelectronic technology could be limited by the toxicity of lead halides used as absorber materials. Hence, the development of novel perovskite materials for solar cells and other optoelectronic applications is needed. Therefore, experimental and theoretical aspects of perovskite-based materials and solar cells are of great importance. This Special Issue invites original papers and reviews reporting on recent progress in the development of novel perovskite materials, with a particular focus on advances in the synthesis, characterization, and application of perovskite-based materials such as inorganics-organics perovskites, hazardous and non-hazardous perovskites, graphene or 2D materials/perovskite heterostructures for solar cells, optoelectronic devices & applications, LEDs, photodetectors (PDs), solar–hydrogen production, electrochromic devices, smart windows, defoggers, etc. This Issue also welcomes focused review articles that discuss the state of the art, mention emerging trends, and suggest future pathways for developing novel perovskite-based materials for solar cells and other optoelectronic applications.

Dr. Afzal Khan
Dr. Mohammad Ashraf Ali
Prof. Dr. Mohammed Ashraf Gondal
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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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

  • perovskite materials
  • solar cells
  • optoelectronic devices
  • LEDs & photodetectors
  • inorganic–organic perovskites
  • graphene or 2D materials/perovskite heterostructures
  • environmental hazard

Published Papers (2 papers)

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Research

18 pages, 6251 KiB  
Article
Phase Separation of Br-Doped CsPbI3: A Combined Cluster Expansion, Monte Carlo, and DFT Study
by Prettier Maleka, Ratshilumela Dima, David Tshwane, Odireleng Ntwaeaborwa and Rapela Maphanga
Molecules 2024, 29(1), 92; https://doi.org/10.3390/molecules29010092 - 22 Dec 2023
Viewed by 762
Abstract
Cluster expansion, which is a method that describes the concentration-dependent thermodynamic properties of materials while maintaining density functional theory accuracy, was used to predict new (CsPbIxBr1−x) structures. The cluster-expansion method generated 42 new stable (CsPb)xIyBr [...] Read more.
Cluster expansion, which is a method that describes the concentration-dependent thermodynamic properties of materials while maintaining density functional theory accuracy, was used to predict new (CsPbIxBr1−x) structures. The cluster-expansion method generated 42 new stable (CsPb)xIyBrz (where x = 1 to 3 and y and z = 1 to 8) structures and these were ranked as meta-stable structures based on their enthalpies of formation. Monte Carlo calculations showed that CsPbI0.5Br0.5 composition separates into different phases at 300 K, but changes to a homogeneous phase at 700 K, suggesting that a different phase of CsPbI3 may exist at higher temperatures. Among the 42 predicted structures, randomly selected structures around iodide-rich, 50:50, and bromine-rich sites were studied further by determining their electronic, optical, mechanical, and thermodynamic properties using first-principle density functional theory. The materials possess similar properties as cubic Br-doped CsPbI3 perovskites. The mechanical properties of these compounds revealed that they are ductile in nature and mechanically stable. This work suggests that the introduction of impurities into CsPbI3 perovskite materials, as well as compositional engineering, can alter the electronic and optical properties, making them potential candidates for solar cell applications. Full article
(This article belongs to the Special Issue Novel Perovskite Materials and Solar Cells)
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11 pages, 1877 KiB  
Article
Structural, Electronic, Elastic, and Optical Characteristics of AgZF3 (Z = Sb and Bi) Fluoro-Perovskites: Using a Computational Approach for Energy Generation
by Fekhra Hedhili, Hukam Khan, Mohammad Sohail, Nasir Rahman, Rajwali Khan, Waed Alahmad, Hissah Saedoon Albaqawi, Shereen Mohammed Al-Shomar and Omar Alsalmi
Molecules 2023, 28(11), 4418; https://doi.org/10.3390/molecules28114418 - 29 May 2023
Cited by 2 | Viewed by 1147
Abstract
This research is being conducted to learn more about various compounds and their potential uses in various fields such as renewable energy, electrical conductivity, the study of optoelectronic properties, the use of light-absorbing materials in photovoltaic device thin-film LEDs, and field effect transistors [...] Read more.
This research is being conducted to learn more about various compounds and their potential uses in various fields such as renewable energy, electrical conductivity, the study of optoelectronic properties, the use of light-absorbing materials in photovoltaic device thin-film LEDs, and field effect transistors (FETs). AgZF3 (Z = Sb, Bi) compounds, which are simple, cubic, ternary fluoro-perovskites, are studied using the FP-LAPW and low orbital algorithm, both of which are based on DFT. Structure, elasticity and electrical and optical properties are only some of the many features that can be predicted. The TB-mBJ method is used to analyze several property types. An important finding of this study is an increase in the bulk modulus value after switching Sb to Bi as the metallic cation designated as “Z” demonstrates the stiffness characteristic of a material. The anisotropy and mechanical balance of the underexplored compounds are also revealed. Our compounds are ductile, as evidenced by the calculated Poisson ratio, Cauchy pressure, and Pugh ratio values. Both compounds exhibit indirect band gaps (X-M), with the lowest points of the conduction bands located at the evenness point X and the highest points of the valence bands located at the symmetry point M. The principal peaks in the optical spectrum can be understood in light of the observed electronic structure. Full article
(This article belongs to the Special Issue Novel Perovskite Materials and Solar Cells)
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