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Application and Theoretical Research of Perovskite Structural Materials
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Application and Theoretical Research of Perovskite Structural Materials

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Electronic Materials".

Deadline for manuscript submissions: 20 August 2026 | Viewed by 5737

Editors

Prof. Dr. Bingcheng Luo

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Guest Editor
College of Science, China Agricultural University, Beijing, China
Interests: information functional materials and new electronic components; flexible electronic materials and energy storage devices
Dr. Jie Zhang

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Guest Editor
Wuzhen Laboratory, Jiaxing 314500, China
Interests: high-performance dielectrics and the structure-process-property relationships, including loss mechanism, defect engineering, domain engineering, component regulation, multilayered structure, metamaterials, low-temperature sintering, etc; transparent conducting films and energy storage films
Dr. Ziyan Gao

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Guest Editor
School of Materials Science and Engineering, Peking University, Beijing 100871, China
Interests: multifield coupling manipulation of ferroelectric domain structures, including mechanical, electric field, temperature, chemical defects. etc; piezoelectric materials and devices, particularly piezoelectric metamaterials, employing high-performance piezoelectric materials as the matrix and designing mechanical metamaterial structures to achieve breakthroughs in intrinsic piezoelectric performance and unconventional device functionalities

Special Issue Information

Dear Colleagues,

This Special Issue will showcase innovative research on the theoretical design, synthesis, and characterization of perovskite materials, as well as their potential application in various fields such as energy storage, catalysis, electronics, and optoelectronics. We welcome the submission of articles that delve into the theoretical understanding of these materials’ properties, the development of novel synthesis methods, and the enhancement of their performance for practical applications. The aim of this Special Issue is to foster a comprehensive dialogue between material scientists, chemists, physicists, and engineers in order to promote innovation and the commercialization of perovskite materials.

Prof. Dr. Bingcheng Luo
Dr. Jie Zhang
Dr. Ziyan Gao
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 250 words) can be sent to the Editorial Office for assessment.

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-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials 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 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

  • perovskite materials
  • energy storage
  • catalysis
  • electronics
  • optoelectronics
  • material synthesis
  • theoretical modeling
  • first-principles calculations
  • sustainable applications

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Published Papers (4 papers)

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Research

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16 pages, 4253 KB  
Article
Tailoring the Electronic and Structural Properties of Lead-Free A2ZrX6 “Defect” Perovskites: A DFT Study on A-Site Cation and Halogen Substitutions
by Christina Kolokytha, Demeter Tzeli and Nektarios N. Lathiotakis
Materials 2025, 18(17), 3976; https://doi.org/10.3390/ma18173976 - 25 Aug 2025
Cited by 2 | Viewed by 1482
Abstract
Lead-free A2ZrX6 “defect” perovskites hold significant potential for many optoelectronic applications due to their stability and tunable properties. Extending a previous work, we present a first-principles density functional theory (DFT) study, utilizing PBE and HSE06 functionals, to systematically investigate the [...] Read more.
Lead-free A2ZrX6 “defect” perovskites hold significant potential for many optoelectronic applications due to their stability and tunable properties. Extending a previous work, we present a first-principles density functional theory (DFT) study, utilizing PBE and HSE06 functionals, to systematically investigate the impact of A-site cation and X-site halogen substitutions on the structural and electronic properties of these materials. We varied the A-site cation, considering ammonium, methylammonium, dimethylammonium, trimethylammonium, and phosphonium, and the X-site halogen, trying Cl, Br, and I. Our calculations reveal that both these substitutions significantly affect the band gap and the lattice parameters. Increasing A-site cation size generally enlarges the unit cell, while halogen electronegativity directly correlates with the band gap, yielding the lowest values for iodine-containing systems. We predict a broad range of band gaps (from ~4.79 eV for (PH4)2ZrCl6 down to ~2.11 eV for MA2ZrI6 using HSE06). The (PH4)2ZrX6 compounds maintain cubic crystal symmetry, unlike the triclinic of the ammonium-derived systems. Finally, our calculations show that the MA cation yields the smallest band gap among the ones studied, a result that is attributed to its size and the charges of the hydrogen atoms attached to nitrogen. Thus, our findings offer crucial theoretical insights into A2ZrX6 structure–property relationships, demonstrating how A-site cation and halogen tuning enables control over electronic and structural characteristics, thus guiding future experimental efforts for tailored lead-free perovskite design. Full article
(This article belongs to the Special Issue Application and Theoretical Research of Perovskite Structural Materials)
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17 pages, 6265 KB  
Article
Co-Doped ErFeO3 for Dual-Band Laser Absorption with High-Temperature Stability
by Rui Liu, Linghao Pan, Fanqi Meng, Xia Feng, Qitu Zhang, Yi Hou and Lixi Wang
Materials 2025, 18(8), 1861; https://doi.org/10.3390/ma18081861 - 18 Apr 2025
Viewed by 1196
Abstract
The development of multi-band laser suppression materials has been driven by the limitations of single-band laser suppression materials. Inorganic ceramic materials, compared with organic laser suppression materials, photonic crystals, and metamaterials, offer significant advantages in fabrication methods and environmental stability. In this study, [...] Read more.
The development of multi-band laser suppression materials has been driven by the limitations of single-band laser suppression materials. Inorganic ceramic materials, compared with organic laser suppression materials, photonic crystals, and metamaterials, offer significant advantages in fabrication methods and environmental stability. In this study, Co3+ ions, with relatively higher electronegativity, were introduced to substitute some Fe ion sites in ErFeO3. This substitution caused distortion in the crystal structure, reduced the unit cell volume, and altered the band structure. As a result, the band gap was reduced compared with that of ErFeO3, and the unique energy level transitions of Er ions were activated. This led to dual-band laser suppression with reflectances of 22.16% at 1064 nm and 35.63% at 1540 nm. Furthermore, after high-temperature testing at 1100 °C in air, the laser absorption performance could still be maintained with the intensity retention above 95%. This unique strategy for improving the band structure provides significant potential for applications in laser suppression. Full article
(This article belongs to the Special Issue Application and Theoretical Research of Perovskite Structural Materials)
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Review

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30 pages, 20921 KB  
Review
Van Der Waals Ferroionic CuInP2S6: Emergent Properties and Device Application
by Muzhi Li, Zhuoyin Peng, Dongdong Zhang, Xueyun Wang, Weiyou Yang, Zhao Liang and Xingan Jiang
Materials 2026, 19(8), 1586; https://doi.org/10.3390/ma19081586 - 15 Apr 2026
Viewed by 1189
Abstract
Low-dimensional van der Waals (vdW) ferroelectrics are promising for next-generation low-power, non-volatile electronics and brain-inspired computing. Among them, CuInP2S6 (CIPS) has emerged as one of the most intensively explored systems. Distinct from conventional ferroelectrics, CIPS features a strong “ferroionic” coupling [...] Read more.
Low-dimensional van der Waals (vdW) ferroelectrics are promising for next-generation low-power, non-volatile electronics and brain-inspired computing. Among them, CuInP2S6 (CIPS) has emerged as one of the most intensively explored systems. Distinct from conventional ferroelectrics, CIPS features a strong “ferroionic” coupling between ferroelectric order and long-range Cu+ migration, unlocking unique properties such as multiple polarization states, negative capacitance, and richly tunable conductance states. To date, however, a comprehensive review centered on this ferroionic coupling remains lacking. This review aims to fill that gap by systematically elucidating the ferroionic coupling mechanism, summarizing its manipulation through chemical composition engineering and external fields, and clarifying the dynamic conductive responses and related mechanism. This review further surveys the high-performance CIPS-based nanoelectronic devices enabled by unique properties and concludes with an outlook on future challenges and research directions. Full article
(This article belongs to the Special Issue Application and Theoretical Research of Perovskite Structural Materials)
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38 pages, 42339 KB  
Review
Ferroelectric Topological Defects in Hexagonal Manganites
by Ziyan Gao, Sang-Wook Cheong and Xueyun Wang
Materials 2026, 19(1), 31; https://doi.org/10.3390/ma19010031 - 21 Dec 2025
Viewed by 1187
Abstract
Hexagonal rare-earth manganites, as prototypical improper ferroelectrics in which structural distortions give rise to ferroelectricity, exhibit unique physical phenomena that are absent in conventional proper ferroelectrics. Owing to their Z2 × Z3 topologically protected ferroelectric domain structure, characterized by the convergence [...] Read more.
Hexagonal rare-earth manganites, as prototypical improper ferroelectrics in which structural distortions give rise to ferroelectricity, exhibit unique physical phenomena that are absent in conventional proper ferroelectrics. Owing to their Z2 × Z3 topologically protected ferroelectric domain structure, characterized by the convergence of six domains at vortex core, hexagonal manganites can host charged domain walls exhibiting multiple distinct conductive states and unconventional physical effects such as the half-wave rectification effect within a single bulk single crystal, opening up promising avenues for the practical applications. Moreover, as an excellent experimental platform for verifying the Kibble–Zurek mechanism, hexagonal manganites not only possess a broad application potential but also embody rich and fundamental physical insights. Given a series of recent advances in this field, it is essential to systematically summarize and discuss the key findings, current progress, and future research perspectives concerning the hexagonal manganite system. In this review, the origin of ferroelectricity in hexagonal manganites are first clarified, followed by a discussion of the formation and transformation mechanisms of unique ferroelectric domain structures, as well as the intrinsic mechanical properties. Subsequently, the manipulation of topological defects are compared, including electric fields, thermal treatment, oxygen vacancies, and stress–strain fields. Building upon these discussions, the distinct physical effects observed in hexagonal manganites are comprehensively summarized, such as domain wall conductance, dielectric and ferroelectric properties, and thermal conductivity. Finally, based on a detailed summary of the major achievements, the unresolved issues that warrant further investigation are highlighted, thereby offering guidance for future research directions and providing valuable insights for the broader study of ferroelectric materials. Full article
(This article belongs to the Special Issue Application and Theoretical Research of Perovskite Structural Materials)
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