Dresden 2026 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 19: Graphene: Growth, structure and substrate interaction (joint session O/HL)
HL 19.7: Talk
Tuesday, March 10, 2026, 12:15–12:30, HSZ/0201
Thermodynamics of heteroatom-doped graphene: Brute forcing the partition function — •Lukas Hörmann1,2, Benedict Saunders1, and Reinhard J. Maurer1,2 — 1University of Warwick, United Kingdom — 2University of Vienna, Austria
The introduction of dopants into graphene can be used to tune material properties for specific applications, such as electronics, sensors, or catalysis. Achieving such tunability requires precise control over the composition and concentration of dopants within the lattice. This demands a fundamental understanding of the thermodynamics that govern the phase space of heteroatom superstructures in the two-dimensional graphene framework. We present a comprehensive approach to determining dopant structures that enables the near-exhaustive enumeration of all relevant heteroatom superstructures. The approach combines Density Functional Theory and machine learning to build a transferable energy model for dopant formation. Our method's efficient data handling and fast inference enable the evaluation of more than 150 million possible structures, allowing us to effectively brute force the partition function and derive all thermodynamic properties from it. We show the capabilities of our approach for free-standing graphene doped with nitrogen atoms, establishing a thermodynamic model to investigate how temperature affects the configuration space of doped graphene. Our analysis yields physical insights into defect interactions. We observe a characteristic peak in the heat capacity, indicating an order-to-disorder transition, and present a mechanistic understanding of how this peak arises.
Keywords: doped graphene; phase space exploration; heat capacity; order-disorder transition