Special Issue "Atomistic Modeling of Materials and Processes in Post-Silicon Solar Cells"

A special issue of Computation (ISSN 2079-3197). This special issue belongs to the section "Computational Chemistry".

Deadline for manuscript submissions: closed (30 April 2017).

Special Issue Editor

Dr. Sergei Manzhos
E-Mail Website
Guest Editor
Department of Mechanical Engineering, National University of Singapore, Singapore 117575, Singapore
Interests: electrochemical batteries: photoelectrochemical cells; computational spectroscopy; potential energy surfaces; machine learning; ab initio modeling; large scale density functional methods
Special Issues and Collections in MDPI journals

Special Issue Information

Dear Colleagues,

Post-silicon solar cells, including dye-sensitized and quantum dot, all-organic, perovskite, or novel types of all solid state semiconductor-based cells are actively developed to avoid the use of high purity crystalline materials, to achieve cell flexibility and cost reduction, and to address the issue of solar electricity production in low-insolation environments, among others. The development and eventual commercialization of these types of cells still require a great deal of upstream research effort to design effective functional materials for these cells. Computations help understand the performance of and rationally design better materials and their interfaces.
The Special Issue invites papers that deal with atomistic-scale modeling (including ab initio or force field based modeling) of materials and processes in solar cells. The topics of interest include:

- computational modeling and design of organic donor and acceptor materials

- modeling of interfaces relevant for organic and dye-sensitized cells (e.g., dye-semiconductor, electrolyte-semiconductor, etc.)

- modeling of perovskite materials

- ab initio modeling of inorganic semiconductors relevant for solar cells

- modeling of (de-)excitation and charge separation and transport

Dr. Sergei Manzhos
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 papers will be 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. Computation 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 1400 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

  • solar cell
  • dye-sensitized solar cell
  • organic photovoltaics
  • bulk heterojunction solar cell
  • semiconductor
  • dye-semiconductor interface
  • charge separation

Published Papers (3 papers)

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Research

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Article
Power Conversion Efficiency of Arylamine Organic Dyes for Dye-Sensitized Solar Cells (DSSCs) Explicit to Cobalt Electrolyte: Understanding the Structural Attributes Using a Direct QSPR Approach
Computation 2017, 5(1), 2; https://0-doi-org.brum.beds.ac.uk/10.3390/computation5010002 - 23 Dec 2016
Cited by 17 | Viewed by 3825
Abstract
Post silicon solar cell era involves light-absorbing dyes for dye-sensitized solar systems (DSSCs). Therefore, there is great interest in the design of competent organic dyes for DSSCs with high power conversion efficiency (PCE) to bypass some of the disadvantages of silicon-based solar cell [...] Read more.
Post silicon solar cell era involves light-absorbing dyes for dye-sensitized solar systems (DSSCs). Therefore, there is great interest in the design of competent organic dyes for DSSCs with high power conversion efficiency (PCE) to bypass some of the disadvantages of silicon-based solar cell technologies, such as high cost, heavy weight, limited silicon resources, and production methods that lead to high environmental pollution. The DSSC has the unique feature of a distance-dependent electron transfer step. This depends on the relative position of the sensitized organic dye in the metal oxide composite system. In the present work, we developed quantitative structure-property relationship (QSPR) models to set up the quantitative relationship between the overall PCE and quantum chemical molecular descriptors. They were calculated from density functional theory (DFT) and time-dependent DFT (TD-DFT) methods as well as from DRAGON software. This allows for understanding the basic electron transfer mechanism along with the structural attributes of arylamine-organic dye sensitizers for the DSSCs explicit to cobalt electrolyte. The identified properties and structural fragments are particularly valuable for guiding time-saving synthetic efforts for development of efficient arylamine organic dyes with improved power conversion efficiency. Full article
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Article
A Theoretical Study of One- and Two-Photon Activity of D-Luciferin
Computation 2016, 4(4), 43; https://0-doi-org.brum.beds.ac.uk/10.3390/computation4040043 - 17 Nov 2016
Cited by 1 | Viewed by 2269
Abstract
In the present work, we have theoretically studied the one and two-photon absorption (OPA and TPA) probabilities of the native D-luciferin molecule and attempted to find the origin of its larger TPA cross-sections in polar solvents than in non-polar ones. The calculations using [...] Read more.
In the present work, we have theoretically studied the one and two-photon absorption (OPA and TPA) probabilities of the native D-luciferin molecule and attempted to find the origin of its larger TPA cross-sections in polar solvents than in non-polar ones. The calculations using state-of-the-art linear and quadratic response theory in the framework of time-dependent density functional theory using hybrid B3LYP functional and cc-pVDZ basis set suggests that two-photon transition probability of this molecule increases with increasing solvent polarity. In order to explicate our present findings, we employed the generalized few-state-model and inspected the role of different optical channels related to the TPA process. We have found that the two-photon transition probability is always guided by a destructive interference term, the magnitude of which decreases with increasing solvent polarity. Furthermore, we have evaluated OPA parameters of D-luciferin and noticed that the the excitation energy is in very good agreement with the available experimental results. Full article
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Review

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Review
First Principle Modelling of Materials and Processes in Dye-Sensitized Photoanodes for Solar Energy and Solar Fuels
Computation 2017, 5(1), 5; https://0-doi-org.brum.beds.ac.uk/10.3390/computation5010005 - 01 Jan 2017
Cited by 11 | Viewed by 3140
Abstract
In the context of solar energy exploitation, dye-sensitized solar cells and dye-sensitized photoelectrosynthetic cells offer the promise of low-cost sunlight conversion and storage, respectively. In this perspective we discuss the main successes and limitations of modern computational methodologies, ranging from hybrid and long-range [...] Read more.
In the context of solar energy exploitation, dye-sensitized solar cells and dye-sensitized photoelectrosynthetic cells offer the promise of low-cost sunlight conversion and storage, respectively. In this perspective we discuss the main successes and limitations of modern computational methodologies, ranging from hybrid and long-range corrected density functionals, GW approaches and multi-reference perturbation theories, in describing the electronic and optical properties of isolated components and complex interfaces relevant to these devices. While computational modelling has had a crucial role in the development of the dye-sensitized solar cells technology, the theoretical characterization of the interface structure and interfacial processes in water splitting devices is still at its infancy, especially concerning the electron and hole transfer phenomena. Quantitative analysis of interfacial charge separation and recombination reactions in multiple metal-oxide/dye/catalyst heterointerfaces, thus, undoubtedly represents the compelling challenge in the field of modern computational material science. Full article
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