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Abstract The electronic structure defines the properties of graphene-based nanomaterials. Scanning tunneling microscopy/spectroscopy (STM/STS) experiments on graphene nanoribbons (GNRs), nanographenes, and nanoporous graphene (NPG) often determine an apparent electronic orbital confinement into the edges and nanopores, leading to dubious interpretations such as image potential states or super-atom molecular orbitals. We show that these measurements are subject to a wave function decay into the vacuum that masks the undisturbed electronic orbital shape. We use Au(111)-supported semiconducting gulf-type GNRs and NPGs as model systems fostering frontier orbitals that appear confined along the edges and nanopores in STS measurements. DFT calculations confirm that these states originate from valence and conduction bands. The deceptive electronic orbital confinement observed is caused by a loss of Fourier components, corresponding to states of high momentum. This effect can be generalized to other 1D and 2D carbon-based nanoarchitectures and is important for their use in catalysis and sensing applications.

Transverse thermoelectric power generation has emerged as a topic of immense interest in recent years owing to the orthogonal geometry which enables better scalability and fabrication of devices. Here, we investigate the thickness dependence of longitudinal and transverse responses in film-substrate systems, i.e., the Seebeck coefficient, the Hall coefficient, the Nernst coefficient, and the anomalous Nernst coefficient in a unified and general manner based on the circuit model, which describes the system as the parallel setup. By solving the parallel circuit model, we show that the transverse responses exhibit a significant peak, indicating the importance of a cooperative effect between the film and the substrate, arising from circulating currents that occur in these multilayer systems in the presence of a temperature gradient. Finally, on the basis of realistic material parameters, we predict that the Nernst effect in bismuth thin films on doped silicon substrates is boosted to unprecedented values if the thickness ratio is tuned accordingly, motivating experimental validation.

Heusler compounds with semiconducting properties represent an important class of functional materials. Usually, research on these systems is guided by simple electron-counting rules, such as the Slater-Pauling principle. Here, we report on the discovery of Heusler-type semiconductors, significantly deviating from the Slater-Pauling rule. We theoretically predict the occurrence of nonmagnetic semiconducting ground states in various highly off-stoichiometric full-Heusler alloys, where self-substitution leads to a band-gap opening. This unexpected trend is confirmed experimentally by thermoelectric transport measurements on a multitude of Fe_{2−2x}V_{1−x}Al_{1+3x} samples with up to 20% substitution of Fe and V atoms. The band-gap opening leads to an exceptionally large Seebeck coefficient in p-type Fe_{2}VAl thermoelectrics, previously limited by bipolar conduction and low-density-of-states effective mass. Consequently, our work presents a paradigm to tune the band gap of Heusler compounds by self-substitution and introduces a hitherto unexplored class of semiconductors with exceptional thermoelectric properties, offering significant potential for advancements in energy science and sustainable-energy technologies.

Enetriynes, which belong to the enyne family, are characterized by a distinct electron-rich carbon-bonding scheme. Here, the authors report the formation of enetriynes with high selectivity by tetramerization of terminal alkynes on Ag(100).

The mathematical conditions for the best thermoelectric is well known but never realised in real materials. Here, the authors propose the Anderson transition in a narrow impurity band as a physical realisation of this seemingly unrealisable scenario.

Ambient energy harvesting has great potential to contribute to sustainable development and address growing environmental challenges. Converting waste energy from energy-intensive processes and systems (e.g. combustion engines and furnaces) is crucial to reducing their environmental impact and achieving net-zero emissions. Compact energy harvesters will also be key to powering the exponentially growing smart devices ecosystem that is part of the Internet of Things, thus enabling futuristic applications that can improve our quality of life (e.g. smart homes, smart cities, smart manufacturing, and smart healthcare). To achieve these goals, innovative materials are needed to efficiently convert ambient energy into electricity through various physical mechanisms, such as the photovoltaic effect, thermoelectricity, piezoelectricity, triboelectricity, and radiofrequency wireless power transfer. By bringing together the perspectives of experts in various types of energy harvesting materials, this Roadmap provides extensive insights into recent advances and present challenges in the field. Additionally, the Roadmap analyses the key performance metrics of these technologies in relation to their ultimate energy conversion limits. Building on these insights, the Roadmap outlines promising directions for future research to fully harness the potential of energy harvesting materials for green energy anytime, anywhere.