With the vigorous development of applications, organic electronics is facing the expansion of its professional scope. In particular, flexible organic electronics and the stretchable organic electronics involved are the focus of research. Flexible and stretchable electronic products have developed rapidly in recent years, and people have an increasing demand for wearable and implantable electronic products, which gradually improve their daily lives. Flexible devices have many applications, such as scalable circuits, displays and energy storage devices. The key component is scalable semiconductor. However, the realization of stretchable semiconductor organics or polymers with high mobility and mechanical reversibility remains a challenge, and the related basic research and concept formation is still not optimistic. There are still many unsolved problems in the research of organic electronics, including the design and development of materials. For example, carrier mobility decreases with increasing stretchability, which greatly limits the use of stretchable semiconductor polymers; Great progress has been made in the study of dynamic interface characteristics and the local order degree of molecules. However, it is difficult to control the morphology of some conjugate cracks of semiconductor polymers and achieve high mobility. Multicomponent additive systems are highly sensitive to processing conditions. Specific molecular combinations are often required to obtain high tensile power, which limits the wide application of modification methods. Therefore, the researchers hope to develop molecular design strategies that are readily available, reliable, phase-free, universally applicable to all known semiconductors of flexible systems with high mobility, and provide high ductility without affecting carrier mobility.The design of these materials, especially the multi-scale research, is an important field of organic electronics. All of these are based on the basic physical and chemical properties of molecular systems, so the high-level molecular theoretical calculations of organic electronics are the basis for consolidating research in this field. In recent years, the aggregation effect of molecules, the degree of spatial order of molecules, and the spatial structure of molecules need to be further discussed. Only from the electron structure and micro bonding interaction, as well as the detailed study of the interaction between molecules and carrier migration behavior, the regulation of electron localization and discrete behavior is the key to understand this kind of molecular materials and design materials. This is also a necessary process for organic electronics to generate their own original concepts, ideas and new thinking, independent of inorganic electronics in the future.This Research Topic aims to collect contribution from worldwide research groups focused on the use of theoretical calculation or molecular modelling as support for mechanism understanding and material design. The collection welcomes contributions connected to the early phases of the organic electronics in the form of Original Research and Review articles. Potential themes may include, but are not limited to:• Novel approaches to molecular excited states and molecular aggregate• Radiative and non-radiative deactivation paths for organic photo-electronics• Carrier mobility competition characteristics and photoelectric conversion efficiency• Organic molecular mechanical properties and piezoelectric properties• Intermolecular interactions and the degree of order within the material• Machine learning and AI research for smart molecular materialsPlease note, inorganic photoelectric material studies and macroscopic evaluation of material properties are not within the scope of this collection.
With the vigorous development of applications, organic electronics is facing the expansion of its professional scope. In particular, flexible organic electronics and the stretchable organic electronics involved are the focus of research. Flexible and stretchable electronic products have developed rapidly in recent years, and people have an increasing demand for wearable and implantable electronic products, which gradually improve their daily lives. Flexible devices have many applications, such as scalable circuits, displays and energy storage devices. The key component is scalable semiconductor. However, the realization of stretchable semiconductor organics or polymers with high mobility and mechanical reversibility remains a challenge, and the related basic research and concept formation is still not optimistic. There are still many unsolved problems in the research of organic electronics, including the design and development of materials. For example, carrier mobility decreases with increasing stretchability, which greatly limits the use of stretchable semiconductor polymers; Great progress has been made in the study of dynamic interface characteristics and the local order degree of molecules. However, it is difficult to control the morphology of some conjugate cracks of semiconductor polymers and achieve high mobility. Multicomponent additive systems are highly sensitive to processing conditions. Specific molecular combinations are often required to obtain high tensile power, which limits the wide application of modification methods. Therefore, the researchers hope to develop molecular design strategies that are readily available, reliable, phase-free, universally applicable to all known semiconductors of flexible systems with high mobility, and provide high ductility without affecting carrier mobility.The design of these materials, especially the multi-scale research, is an important field of organic electronics. All of these are based on the basic physical and chemical properties of molecular systems, so the high-level molecular theoretical calculations of organic electronics are the basis for consolidating research in this field. In recent years, the aggregation effect of molecules, the degree of spatial order of molecules, and the spatial structure of molecules need to be further discussed. Only from the electron structure and micro bonding interaction, as well as the detailed study of the interaction between molecules and carrier migration behavior, the regulation of electron localization and discrete behavior is the key to understand this kind of molecular materials and design materials. This is also a necessary process for organic electronics to generate their own original concepts, ideas and new thinking, independent of inorganic electronics in the future.This Research Topic aims to collect contribution from worldwide research groups focused on the use of theoretical calculation or molecular modelling as support for mechanism understanding and material design. The collection welcomes contributions connected to the early phases of the organic electronics in the form of Original Research and Review articles. Potential themes may include, but are not limited to:• Novel approaches to molecular excited states and molecular aggregate• Radiative and non-radiative deactivation paths for organic photo-electronics• Carrier mobility competition characteristics and photoelectric conversion efficiency• Organic molecular mechanical properties and piezoelectric properties• Intermolecular interactions and the degree of order within the material• Machine learning and AI research for smart molecular materialsPlease note, inorganic photoelectric material studies and macroscopic evaluation of material properties are not within the scope of this collection.