Regensburg 2025 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 29: 2D Materials: Electronic Structure and Exitations II (joint session O/HL/TT)

TT 29.2: Vortrag

Mittwoch, 19. März 2025, 10:45–11:00, H11

Combining DFT and ML to Explore the Electronic Properties of Nano-porous Graphene — •Bernhard Kretz and Ivor Lončarić — Institut Ruder Bošković, Zagreb, Croatia

Nano-porous graphene (NPG) holds great potential in electronics due to its tunable electronic properties. However, establishing a comprehensive understanding of how structural parameters influence these properties remains a challenge. This work employs density functional theory (DFT) calculations combined with machine learning (ML) to systematically investigate both static and dynamic electronic properties across a set of 460 NPG structures derived from four distinct templates.

Our DFT results reveal correlations between structural features and band gaps within subsets of our NPG structures. Notably, we identify certain NPG configurations exhibiting band gap behavior analogous to armchair graphene nano-ribbons. To predict the dynamic response of our NPG structures, we train two distinct ML networks: one for predicting forces and total energies, and another one for predicting band gaps. Using the former allows us to perform temperature-dependent molecular dynamics simulations for all 460 NPG structures, while the latter enables us to predict band gap evolution under varying operating temperatures, a crucial factor for semiconductor device performance. Our findings identify several NPG structures exhibiting band gaps suitable for semiconductor applications while demonstrating sufficient thermal stability to function effectively at typical operating temperatures.

Keywords: Nano-porous Graphene; Electronic properties; Semiconductor applications; Density-functional theory; Machine learning