Electronic Structure of Advanced Functional Materials

Dear Colleagues,

Advanced functional materials are materials which exhibit superior physical and chemical properties due to their specific chemical structures. An electronic structure plays a key role in determining their properties. This Special Issue focuses on advanced functional materials and explores the electronic structure behind their remarkable characteristics.

The Special Issue is divided into two parts: part I reviews the fundamental principles of the electronic structure of materials, while part II presents more specialized topics such as electronic structure analysis methods, band structure calculations of various functional materials, and the application of these materials in various fields.

In Part I, articles discuss theoretical approaches to understanding an electronic structure, such as density functional theory (DFT). Other topics covered include related concepts such as chemical bonding, molecular shape and symmetry, electron–phonon interactions, and other aspects of quantum chemistry.

Part II includes applications of electronic structure analysis methods to various materials such as perovskites, kaolinite, hectorite, barium titanate, and ferroelectric materials. In addition, the charge transport mechanism of organic–inorganic hybrid materials for optoelectronic devices is discussed. Moreover, future directions of research regarding advanced materials in photonics, spintronics, topological materials, and water splitting are highlighted.

In summary, this Special Issue provides a comprehensive insight into the electronic structure of advanced functional materials. It covers both the fundamental principles of an electronic structure and their applications in real life scenarios.

It is our pleasure to invite you to submit a manuscript for this Special Issue. Full papers, communications, and reviews are all welcome.

Dr. Sanjeev Gautam
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. 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.

• electronic structure
• functional materials
• density functional theory
• as density functional theory
• molecular shape and symmetry
• electron–phonon interactions
• Near-Edge X-ray Absorption Fine Structure (NEXAFS)
• Extended X-ray Absorption Fine Structure (EXAFS)
• X-ray Photoelectron Spectroscopy (XPS)