Theoretical Study of Organic and Hybrid Nanomaterials in Optoelectronic Systems

Dear Colleagues,

To address the pressing challenges of global energy scarcity, climate change and the demand for next-generation yet cost-effective photovoltaic and optoelectronic technologies, organic semiconductor materials have emerged as central targets of research over the past few decades. These technologies include organic solar cells (OSCs) and organic light-emitting diodes (OLEDs). Their intrinsic advantages—such as synthetic tunability, mechanical flexibility, low-temperature and solution processability and compatibility with large-area fabrication—position them as green, sustainable platforms for energy conversion and light emission. They represent a new generation of semiconductors that bridges fundamental photophysical principles with practical device implementations in sustainable energy harvesting and solid-state lighting. Consequently, a rigorous understanding of the mechanisms that produce free charge carriers in organic photovoltaics, together with the photophysics that governs prompt fluorescence, phosphorescence and thermally activated delayed fluorescence (TADF) and the alternative emission channels enabled by stable open-shell (radical) emitters provides a fertile arena for advanced theoretical and computational studies to accelerate materials and device optimization. This Special Issue of Nanomaterials is devoted to uniting theoretical foundations with experimental progress in the rapidly advancing domain of organic electronic materials for photovoltaic and optoelectronic applications. It serves as a forum for the dissemination of state-of-the-art theoretical and computational studies that enable the rational design, performance enhancement and innovation of organic and hybrid nanomaterial-based devices. Through the integration of advanced modeling techniques with organic and hybrid materials science, this issue aims to elucidate fundamental mechanisms, tackle long-standing scientific challenges and stimulate transformative developments in the field of organic optoelectronic and photovoltaic nanotechnologies. In this Special Issue, original research articles and reviews are welcome. The scope of this issue spans, but is not limited to, the following topics:

1. Theoretical study of donor-acceptor interfaces and exciton dissociation phenomenon in OSCs;
2. Theoretical investigation of the electronic structure, excited-state characteristics, singlet-triplet energy gaps and radiative/non-radiative decay pathways in OLED materials;
3.  Designing principles for next-generation organic electronic nanomaterials in OSCs and OLEDs;
4. Machine learning methods for discovering novel organic photovoltaic and optoelectronic materials;
5.  Advanced computational methodologies for organic photovoltaic and optoelectronic materials;
6. Multi-scale modeling of organic photovoltaic and luminescent nanomaterials;
7.  Innovative simulation frameworks for the design of organic photovoltaic and optoelectronic devices;
8.  Theoretical interpretation and validation of experimental results regarding the photovoltaic and optoelectronic nanomaterials.

Dr. Amjad Ali
Guest Editor

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