Electronic Structure and Mechanisms in Nanomaterials

Dear Colleagues,

Nanomaterials exhibit extraordinary electronic, optical, and magnetic properties that arise from quantum confinement, reduced dimensionality, and the critical role of surfaces and interfaces. Understanding and engineering the electronic structure of nanomaterials is now a decisive factor in translating these unique properties into high-performance functional devices across varied application domains.

This Special Issue focuses specifically on the intersection of electronic structure and device applications in nanomaterials. We highlight how quantum confinement effects, interface and defect states, band alignment, and carrier dynamics are harnessed to design, optimize, and advance practical nanoelectronic, nanosensor, optoelectronic, and energy-conversion devices. Emphasis is placed on contributions that demonstrate a clear pathway from electronic-structure understanding to tangible device performance and real-world applications.

Advances in first-principles methods (DFT, GW, DMFT), physics-informed machine learning, and operando characterization techniques (in situ XPS, bias-dependent STM/STS, operando XAS, and ultrafast spectroscopies) now enable researchers to probe electronic structure under realistic device operating conditions and to leverage these insights for application-driven materials design. This Special Issue will showcase such advances and their direct impact on device development.

We invite investigators to submit original research and review papers that address how the electronic structure of nanomaterials underpins and enables functional device applications. Contributions that integrate computational design with experimental device demonstration are particularly encouraged.

The potential topics include, but are not limited to, the following:

• Interface and heterostructure engineering for nanoelectronic and optoelectronic device applications: band alignment, charge injection optimization, and contact engineering in nanoscale junctions;
• Quantum confinement and defect/dopant engineering as design strategies for enhancing device performance in nanosensors, photodetectors, and transistors based on nanocrystals, nanowires, and 2D materials;
• Electronic-structure-driven design of resistive switching, memristive, and neuromorphic devices;
• Electronic descriptors guiding the development of sensing interfaces and electrocatalytic electrodes for nanosensor and energy-conversion applications;
• Operando and in situ spectroscopic characterization of electronic structure under device operating conditions (bias, illumination, or gas exposure) to inform application optimization;
• Physics-informed machine learning approaches linking electronic-structure features to device performance metrics for accelerated application development.

Please note that pure computational or machine learning studies without a clear connection to device applications, as well as general catalysis investigations that do not address device-level performance, fall outside the scope of this Special Issue.

Prof. Dr. Hyunwook Song
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 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. Nanomaterials 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 2400 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 of nanomaterials
• molecular electronic devices
• nanoelectronic and nanosensor applications
• quantum confinement and interface engineering
• operando and in situ device characterization
• optoelectronic and energy-conversion devices
• physics-informed machine learning for device design
• band engineering and defect control