Guest Editor(s)
Dr. Salamat Ali
Email: salamatalimalik@yahoo.com
Affiliation: School of Materials and Energy, Lanzhou University, Lanzhou, China
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Research Interests: synthesis and characterization of chalcogenide materials, density functional theory (DFT) calculations, electronic structure and defect physics, band alignment and interfacial properties, energy storage (batteries, supercapacitors), optoelectronics and photocatalysis, electrochemistry
Dr. Abdul Ghaffar
Email: 92ghaffar@gmail.com
Affiliation: College of Mechanical Engineering, Quzhou University, Quzhou, China
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Research Interests: sensor technology, synthesis and characterization of chalcogenide materials, density functional theory (DFT) calculations, electronic structure and defect physics, band alignment and interfacial properties, energy storage (batteries, supercapacitors), optoelectronics
Dr. Inaam Ullah
Email: malikinaam169@gmail.com
Affiliation: Department of Mechanics and Aerospace Engineering, Southern University of Science and Technology (SUSTech), Shenzhen, China
Homepage:
Research Interests: synthesis and characterization of chalcogenide materials, density functional theory (DFT) calculations, electronic structure and defect physics, band alignment and interfacial properties, energy storage (batteries, supercapacitors), optoelectronics and photocatalysis, electrochemistry
Summary
Chalcogenide materials, encompassing sulfides, selenides, and tellurides, have emerged as a versatile class of functional materials due to their exceptional electronic, optical, and catalytic properties. Their tunable band structures, high carrier mobility, and chemical stability make them indispensable for next-generation optoelectronics, energy conversion devices (e.g., solar cells, photocatalysts), and energy storage systems (batteries, supercapacitors). Recent advances in nanostructuring, doping, defect engineering, and interface design have further expanded their potential, enabling performance that rivals or surpasses conventional materials. However, a deep understanding of the fundamental electronic structure, defect physics, band alignment, and interfacial charge transfer remains critical for rational material design and device optimization. This Special Issue aims to bridge the gap between experimental synthesis and theoretical modeling to establish robust structure–property–performance relationships.
This Special Issue aims to provide a comprehensive platform for cutting-edge research on the electronic structure, defect phenomena, interfacial properties, and charge transport mechanisms in chalcogenide-based and related advanced nanomaterials. We invite contributions that combine experimental synthesis, characterization, and device fabrication with theoretical modeling (DFT, NEGF, molecular dynamics) to establish structure–property–performance relationships. The scope includes but is not limited to:
· Electronic structure and band engineering of chalcogenides;
· Defect physics, doping effects, and carrier dynamics;
· Interfacial charge transfer and transport in heterostructures;
· Computational design and prediction of novel materials;
· Synthesis and characterization of chalcogenide nanostructures;
· Applications in photovoltaics, photocatalysis, thermoelectrics, batteries, supercapacitors, and optoelectronics.
Keywords
chalcogenides, electronic structure, defect physics, interface engineering, charge transport, density functional theory (DFT), non-equilibrium green's function (NEGF), energy storage, photocatalysis, solar cells, batteries, supercapacitors, optoelectronics, 2D materials, nanomaterials, heterostructures
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