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AI and Multiscale Modeling in the Development of Optoelectronic and Thermoelectric Materials

Submission Deadline: 31 July 2026 View: 294 Submit to Special Issue

Guest Editors

Dr. Peeyush Kumar Kamlesh

Email: peeyush.physik@gmail.com

Affiliation: Department of Physics, Poornima University, Jaipur, 302022, India

Homepage:

Research Interests: Computational Condensed Matter, Optoelectronic and thermoelectric devices

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Summary

The new developments in optoelectronic and thermoelectric materials have opened new opportunities in energy conversion, sensing, and light-responsive applications. These materials can vastly improve energy efficiency, address global energy challenges, and enable high-performance applications in different fields, including electronics, renewable energy, and healthcare. Increasingly, computational approaches, including modeling, simulation, and machine learning, have become crucial in advancing the design and optimization of these types of materials by gaining insights and solutions to tackle global sustainability challenges.


The aim of the special issue is to report on recent developments in optoelectronic and thermoelectric materials and computational approaches for optimization. This issue will cover topics from computational design of materials, multiscale modeling of charge and thermal transport, to AI-driven optimizations of materials. By emphasizing the modeling and simulation tools and their application to energy conversion, thermal management, and electronic devices, this special issue aims to encourage interdisciplinary collaboration and highlight research that pushes the boundaries of technology and sustainability.


Suggested Themes:
· Computational Design and Prediction of Optoelectronic and Thermoelectric Materials
· Machine Learning and AI-driven Approaches for Material Discovery and Optimization
· Multiscale Modeling of Charge and Thermal Transport in Optoelectronic and Thermoelectric Materials
· Data-driven Insights into Structure-Property Relationships
· Theoretical Frameworks Guiding Experimental Synthesis
· Computational Approaches for Enhancing Thermoelectric Materials for Energy Harvesting and Cooling
· Next-Generation Optoelectronic Materials for Photovoltaics and Light Emitting Devices: A Computational Perspective
· Modeling and Simulation of Nanostructured Materials for Enhanced Thermoelectronic and Optoelectronic Performance
· Emerging Computational Synthesis Techniques in Optoelectronics and Thermoelectronics
· Integration of Computational and Experimental Approaches in Smart Systems


Keywords

computational materials design; optoelectronic materials; thermoelectric materials; machine learning; multiscale modeling

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