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Advancements in Perovskite and Tandem Solar Cell Technologies
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Advancements in Perovskite and Tandem Solar Cell Technologies

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 August 2025 | Viewed by 1600

Special Issue Editor

Dr. Muhammad Adnan

E-Mail Website
Guest Editor
Graduate School of Energy Science and Technology, Chungnam National University, Daejeon 34134, Republic of Korea
Interests: materials designing; materials synthesis; perovskite nanocrystals; thin-film deposition; device fabrication; device physics; perovskite solar cells; organic solar cells
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Perovskite solar cells (PSCs) have demonstrated remarkable potential for high-efficiency photovoltaic applications, leveraging a variety of materials, including organic–inorganic and all-inorganic perovskite-based light-absorbing materials. These materials serve as the foundation for both single-junction and multi-junction perovskite and perovskite-based tandem solar cells, heralding significant advancements in solar technology. The performance of these devices depends on several factors, such as light absorption, the bandgap of the materials, charge carrier dynamics and transport, and the interfacial charge transfer phenomenon. Understanding these factors is essential in terms of further improving the stability and commercial viability of this astonishing technology. Furthermore, developing new materials, mechanisms of research, and device architecture which improve the efficiency and stability of perovskite and perovskite-based tandem solar cells is highly desirable.

This Special Issue of the International Journal of Molecular Sciences invites original research and review articles on the latest developments in solar cells based on organic and perovskite materials. We are particularly interested in papers that explore the development of new materials, device architectures, and improved photovoltaic and optoelectronic characteristics of perovskite and perovskite-based tandem solar cells. This Special Issue aims to provide a comprehensive overview of the current state-of-the-art and future perspectives in this field and we welcome your submissions.

Dr. Muhammad Adnan
Guest Editor

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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

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Keywords

  • perovskite solar cells
  • tandem photovoltaics
  • charge transporting materials
  • interfacial engineering
  • optoelectronic properties

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Published Papers (2 papers)

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32 pages, 10438 KiB  
Article
Deciphering the Role of Rhodanine Flanked Non-Fullerene Acceptor Molecules for Efficient Organic Photovoltaics
by Zobia Irshad, Muzammil Hussain, Riaz Hussain and Muhammad Adnan
Int. J. Mol. Sci. 2025, 26(7), 3314; https://doi.org/10.3390/ijms26073314 - 2 Apr 2025
Viewed by 71
Abstract
In recent years, extensive research has been conducted with the aim of developing non-fullerene acceptors as they have a promising ability to drive the development of cost-effective and highly efficient organic solar cells (OSCs). By harnessing the potential of rhodanine-flanked non-fullerene acceptors (NFAs), [...] Read more.
In recent years, extensive research has been conducted with the aim of developing non-fullerene acceptors as they have a promising ability to drive the development of cost-effective and highly efficient organic solar cells (OSCs). By harnessing the potential of rhodanine-flanked non-fullerene acceptors (NFAs), we proposed eight new A-D-A type NFAs (SBA1–SBA8) through precise end-cap modifications on both sides of the bridging-core unit. We performed various advanced quantum chemical analyses to unveil these designed materials’ potential and compared them with the synthetic reference molecule (R). The proposed NFAs series presented lower binding and excitation energy, along with narrower energy gaps of 2.11 eV and enhanced absorption at 671.20 nm and 719.88 nm in gaseous and chloroform environments, respectively. Furthermore, the optoelectronic and photophysical characterizations related to the electrostatic potential, density of states, reorganization energy of electron and hole mobilities, and transition density matrix analysis reveal that these materials could be efficiently used as acceptor materials for efficient organic photovoltaics. Additionally, to check the impact of charge transfer at the donor: acceptor (D: A) interface, we studied the PTB7-Th:SBA1 D:A analysis and demonstrated a remarkable interface charge transfer phenomenon. Therefore, the engineered SBA1–SBA8 NFAs represent a significant advancement as sustainable and effective options for developing high-performance OSCs. Full article
(This article belongs to the Special Issue Advancements in Perovskite and Tandem Solar Cell Technologies)
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29 pages, 14607 KiB  
Article
Development of Dopant-Free N,N′-Bicarbazole-Based Hole Transport Materials for Efficient Perovskite Solar Cells
by Muhammad Adnan, Hira Naz, Muzammil Hussain, Zobia Irshad, Riaz Hussain and Hany W. Darwish
Int. J. Mol. Sci. 2024, 25(23), 13117; https://doi.org/10.3390/ijms252313117 - 6 Dec 2024
Cited by 3 | Viewed by 904
Abstract
Efficient and stable hole-transport material (HTM) is essential for enhancing the efficiency and stability of high-efficiency perovskite solar cells (PSCs). The commonly used HTMs such as spiro-OMeTAD need dopants to produce high efficiency, but those dopants degrade the perovskite film and cause instability. [...] Read more.
Efficient and stable hole-transport material (HTM) is essential for enhancing the efficiency and stability of high-efficiency perovskite solar cells (PSCs). The commonly used HTMs such as spiro-OMeTAD need dopants to produce high efficiency, but those dopants degrade the perovskite film and cause instability. Therefore, the development of dopant-free N,N′-bicarbazole-based HTM is receiving huge attention for preparing stable, cost-effective, and efficient PSCs. Herein, we designed and proposed seven distinct small-molecule-based HTMs (B1–B7), which are synthesized and do not require dopants to fabricate efficient PSCs. To design this new series, we performed synergistic side-chain engineering on the synthetic reference molecule (B) by replacing two methylthio (–SCH3) terminal groups with a thiophene bridge and electron-withdrawing acceptor. The enhanced phase inversion geometry of the proposed molecules resulted in reduced energy gaps and better electrical, optical, and optoelectronic properties. Density functional theory (DFT) and time-dependent DFT simulations have been used to study the precise photo-physical and optoelectronic properties. We also looked into the effects of holes and electrons and the materials’ structural and photovoltaic properties, including light harvesting energy, frontier molecular orbital, transition density matrix, density of states, electron density matrix, and natural population analysis. Electron density difference maps identify the interfacial charge transfer from the donor to the acceptor through the bridge, and natural population analysis measures the amount of charge on each portion of the donor, bridge, and acceptor, which most effectively represents the role of the end-capped moieties in facilitating charge transfer. Among these designed molecules, the B6 molecule has the greatest absorbance (λmax of 444.93 nm in dichloromethane solvent) and a substantially shorter optical band gap of 3.93 eV. Furthermore, the charge transfer analysis reveals superior charge transfer with improved intrinsic characteristics. Furthermore, according to the photovoltaic analysis, the designed (B1–B7) HTMs have the potential to provide better fill factor and open-circuit voltages, which will ultimately increase the power conversion efficiency (PCE) of PSCs. Therefore, we recommend these molecules for the next-generation PSCs. Full article
(This article belongs to the Special Issue Advancements in Perovskite and Tandem Solar Cell Technologies)
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