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Current Insights for the Development of Emerging Photovoltaics Through Molecular Research

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Materials Science".

Deadline for manuscript submissions: 20 June 2026 | Viewed by 1643

Special Issue Editors

Dr. Dimitris A. Chalkias

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Guest Editor
Department of Electrical and Computer Engineering, University of the Peloponnese, GR26334 Patras, Greece
Interests: perovskite solar cells; dye-sensitized solar cells; emerging photovoltaic technologies; upscaling; agrivoltaics; nanomaterials; composite materials
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Elias Stathatos

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Guest Editor
Nanotechnology and Advanced Materials Laboratory, Electrical and Computer Engineering Department, University of the Peloponnese, 26334 Patras, Greece
Interests: nanostructured semiconductors; materials for third-generation photovoltaics and agrivoltaics; electrochromic materials; upscaling of energy devices
Special Issues, Collections and Topics in MDPI journals
Dr. Aikaterini K. Andreopoulou

E-Mail Website
Guest Editor
Department of Chemistry, University of Patras, University Campus, GR26504 Rio-Patras, Greece
Interests: functional polymeric materials; semiconducting and hybrid materials for optoelectronics; dendronized polymers; metallopolymers; polymer electrolytes for PEM fuel cells
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues, 

Over the past decade, we witnessed a remarkable development of emerging photovoltaic technologies in an effort to deal with the increasing energy challenges that our modern society faces. In this development, the further consolidation of the knowledge of structure–function relationships at the molecular level of solar cell materials and of their interplay was the main actor.

The scope of this Special Issue is to demonstrate the recent progress and fundamental insights into emerging photovoltaics (e.g., perovskite solar cells, quantum dot solar cells, organic photovoltaics, dye-sensitized solar cells and their tandems). The focus will be on the structure–property relationships at the molecular level, material syntheses, and internal mechanism research of semiconductor materials used in solar cells. We seek both high-impacted original research and review papers demonstrating the current state of the art in this field, giving evidence on the future steps of photovoltaics advancements.

Dr. Dimitris A. Chalkias
Prof. Dr. Elias Stathatos
Dr. Aikaterini K. Andreopoulou
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-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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

  • molecular photovoltaics
  • perovskite solar cells
  • quantum dot solar cells
  • organic solar cells
  • dye-sensitized solar cells
  • molecular design and engineering
  • molecular semiconductors

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Published Papers (2 papers)

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25 pages, 4710 KB  
Article
Oxygen-Vacancy-Induced Electronic Structure Modulation in ZnTiO3 Perovskite: A Combined DFT and SCAPS-1D Study Toward Photovoltaic Applications
by Angel Tenezaca and Ximena Jaramillo-Fierro
Int. J. Mol. Sci. 2026, 27(6), 2668; https://doi.org/10.3390/ijms27062668 - 14 Mar 2026
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Abstract
Zinc titanate (ZnTiO3) is a chemically stable and non-toxic oxide perovskite whose photovoltaic potential remains largely unexplored due to its wide indirect bandgap. This study evaluates whether oxygen-vacancy (F-center) engineering can tailor its electronic structure and improve its suitability as a [...] Read more.
Zinc titanate (ZnTiO3) is a chemically stable and non-toxic oxide perovskite whose photovoltaic potential remains largely unexplored due to its wide indirect bandgap. This study evaluates whether oxygen-vacancy (F-center) engineering can tailor its electronic structure and improve its suitability as a photovoltaic absorber. Density Functional Theory (DFT) calculations using VASP (PAW − GGA/PBE + U) were performed to evaluate structural stability, electronic properties, and electron affinity, while optical absorption was modeled through a combined Tauc–Gaussian approach. Device performance was assessed via SCAPS-1D simulations in an FTO/ZnO/ZnTiO3/Spiro-OMeTAD architecture. Oxygen vacancies induce bandgap narrowing from ~2.96 eV to ~1.47 eV and generate Ti-3d-dominated donor-like and deep intragap states. The calculated electron affinity is ~3.77 eV. Simulated single-layer devices reach Voc ≈ 1.11 V, Jsc ≈ 8.27 mA·cm−2, FF ≈ 83%, and a maximum efficiency of ~7.65%, primarily limited by moderate absorption strength and defect-assisted recombination. Multilayer configurations indicate that geometric optimization can significantly enhance projected efficiency, approaching 19.25% under idealized conditions. Although vacancy engineering extends visible-light absorption, the intrinsic indirect band-gap character constrains the ultimate photovoltaic performance of ZnTiO3. Full article
(This article belongs to the Special Issue Current Insights for the Development of Emerging Photovoltaics Through Molecular Research)
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18 pages, 1542 KB  
Article
Halogen-Driven Tunability in Cubic KZnX3 (X = F–I) Halide Perovskites: A First-Principles Study
by Łukasz Szeleszczuk
Int. J. Mol. Sci. 2026, 27(6), 2561; https://doi.org/10.3390/ijms27062561 - 11 Mar 2026
Viewed by 331
Abstract
This paper systematically studied the structural, mechanical, electronic, and optical characteristics of cubic KZnX3 (X = F, Cl, Br, and I) perovskites through the density functional theory (DFT) in the Quantum Espresso framework. Structural optimization and stability analyses confirm that all compounds [...] Read more.
This paper systematically studied the structural, mechanical, electronic, and optical characteristics of cubic KZnX3 (X = F, Cl, Br, and I) perovskites through the density functional theory (DFT) in the Quantum Espresso framework. Structural optimization and stability analyses confirm that all compounds crystallize in the cubic Pm-3m phase and are thermodynamically, mechanically, and dynamically stable. Elastic constants indicate that the materials are anisotropic and ductile in nature. Calculations of Debye temperatures show a systematic decrease of 402 K (KZnF3) to 158 K (KZnI3), which is related to the increasing mass of halogen and its impact on the rigidity of the lattice. Electronic structure calculations show that all compounds are indirect bandgap semiconductors, with bandgaps systematically decreasing from 4.24 eV (KZnF3) to 0.86 eV (KZnI3) at the HSE06 level, enabling tunable semiconducting characteristics for optoelectronic applications. The analysis of the density of states and charge density indicates that the bonding between Zn and X is mixed ionic and covalent and that the bonding between K and X is mostly ionic. Calculations of optical properties show an increase in polarizability, absorption, refractive index and plasmonic response when heavier halogen is used, highlighting the potential of KZnX3 perovskites for photovoltaic and optoelectronic devices. Overall, halogen substitution in KZnX3 provides an effective strategy for tailoring electronic and optical properties. Full article
(This article belongs to the Special Issue Current Insights for the Development of Emerging Photovoltaics Through Molecular Research)
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