Tuning Electronic Properties of Nanoporous Graphene

Kretz, Bernhard; Lončarić, Ivor (2025) Tuning Electronic Properties of Nanoporous Graphene. Inorganic Chemistry, 64 (22). pp. 11022-11031. ISSN 0020-1669

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Abstract

Different nanoporous graphene structures have shown great promise for a wide variety of applications. However, due to limitations in experimental or computational throughput, nanoporous graphenes have not been investigated systematically. In this work, we combine density functional theory and machine learning to study 460 structures of nanoporous graphene made from four different templates. We shed light on structure-band gap relations and perform molecular dynamics simulations and phonon calculations in order to determine the role of electron–phonon coupling on the renormalization of temperature-dependent band gaps. Our results uncover that certain subsets of nanoporous graphene exhibit a similar trend in the band gap as a function of a structural parameter as has been observed for armchair graphene nanoribbons. Furthermore, we find that electron–phonon coupling varies over a large range in the investigated nanoporous graphenes and that it drives the closing of the band gap with larger temperatures. Finally, we suggest nanoporous graphene structures for different applications, such as field-effect transistors. Thus, our work can help guide the development and improvement of nanoporous graphene-based devices.

Item Type:	Article
Uncontrolled Keywords:	machine learning interatomic potential; machine learning; density functional theory
Subjects:	NATURAL SCIENCES > Physics NATURAL SCIENCES > Physics > Condensed Matter Physics
Divisions:	Theoretical Physics Division
Projects:	Project title Project leader Project code Project type Povećanje prostorne i vremenske skale modeliranja materijala iz prvih principa pomoću strojnog učenja-ExtMatModelML Ivor Lončarić UIP-2020-02-5675 HRZZ Multifunkcionalni nanonosači za nelinearnu mikroskopiju: novi alati za biologiju i medicinu Ivor Lončarić 101007804 EU
Depositing User:	Ivor Lončarić
Date Deposited:	23 Sep 2025 13:11
URI:	http://fulir.irb.hr/id/eprint/10014
DOI:	10.1021/acs.inorgchem.5c01115

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