On-surface synthesis of graphene nanoribbons on non-metals studied by large-scale computational modeling

The project will predict synthesis routes of graphene nanoribbons (GNRs) on non-metal surfaces, crucial for advancing semiconductor applications.

GNRs, distinguished by tailored semiconductor properties and high charge carrier mobility, represent an energy-efficient alternative to silicon in field effect transistors. Despite their potential, achieving atomically precise GNRs on non-metals is a formidable challenge.

Conventional synthesis methods on metal surfaces necessitate a detrimental transfer step, motivating our investigations into how co-adsorbed metal adatoms can facilitate direct GNR synthesis on non-metal surfaces.This four-year project, fronted by a PhD student under the supervision of the applicant, will apply large-scale screening based on density functional theory.

Methodologies based on transition state theory will probe reaction pathways, while Bayesian inference techniques will explore potential energy landscapes.

Collaborators will experimentally validate predictions resulting from the project.This research holds significant implications, given the lack of insight regarding the mechanisms of reactions pertinent to GNR synthesis on non-metal surfaces.

Although experimental evidence supports the feasibility of these reactions, refining our comprehension, particularly in optimizing the use of co-adsorbed metal adatoms, has crucial implications. Furthermore, the project underscores sustainability considerations, aligning with broader environmental objectives.