Functional Materials for Photocatalysis and Photovoltaic Applications: Advances from Theory and Experiments

Dear Colleagues,

In the last 20 years, a lot of effort has been devoted to the elaboration and optimization of functional materials for photocatalytic and photoconversion applications, trying to face the energy crisis and environment pollution problems.

A fundamental key to reach enhanced performances in viable devices at a reasonable cost is the combination of theoretical and experimental data to drive the design, the synthesis, and the characterization of innovative materials. Besides the most advanced experimental techniques, an adequate modeling of the structural and optoelectronic properties of the materials is essential for a comprehensive understanding of their operative mechanisms and to support their fine tuning.

The present Special Issue intends to highlight the results of integrated experimental and theoretical investigations on innovative materials, with particular reference to semiconducting materials, both inorganic (TiO₂, ZnO, Cu₂O, CdS, CdTe, GaP, GaAs, ZnS, etc.) and hybrid organic–inorganic (such as perovskites or metal–organic frameworks (MOFs)). Multiple aspects of this topic will be tackled, such as the synthesis of different morphologies, surface functionalization, structural and photophysical characterization, the modeling and simulation of bulk, surface, and nanostructure properties, up to applications in solar devices or for photocatalytic reactions.

Original manuscripts (full-length articles or short communications), pointing out results from experimental and theoretical projects, as well as theoretical works based on published experimental data (and vice versa), with reference to materials for photovoltaic and photocatalytic applications, are all welcome.

Prof. Ferdinando Costantino
Dr. Francesca Nunzi
Guest Editors

Manuscript Submission Information

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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.

• energy storage materials
• metal oxides
• metal-organic frameworks
• perovskite semiconductors
• simulation and modeling
• optoelectronic properties
• spectroscopy
• structural characterization
• surfaces and interfaces