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Disorder-Driven Structure-Property Functionality in Materials: From Material Discovery to Device Development

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A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Physics".

Deadline for manuscript submissions: 20 September 2024 | Viewed by 1665

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Special Issue Editors

Prof. Dr. George S. Nolas

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Department of Physics, University of South Florida, Tampa, FL 33620, USA
Interests: structure–property relationships and thermal properties of materials; the effect of structural and chemical variations on the transport, optical, and magnetic properties of materials
Special Issues, Collections and Topics in MDPI journals

Prof. Dr. Lilia M. Woods

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Department of Physics, University of South Florida, Tampa, FL, USA
Interests: new materials predictions; property modeling; transport processes in materials and composites; electronic and phonon structure simulations

Special Issue Information

Dear Colleagues,

Material discoveries are an integral part of advancing technological applications of interest. Investigations that relate structure and bonding with specific physical properties of materials are key to technological advancements, in addition to adding to our fundamental knowledge base of the novel properties of materials. To this end, defects and disorder can play a key role in governing the transport, magnetic, and even mechanical properties of materials. Defects may provide tunability beyond more typical property modifications such as doping and stoichiometric variations. Moreover, by applying multiple modifications simultaneously, the physical properties of materials can result in maximum tunability. Advanced models for simulating defects and disorders are an integral part of this materials research. First-principle simulations broaden our understanding of electronic, phonon, magnetic, and other properties of materials, and the impact is greatest when combined with and corroborated by experimental results. In this Special Issue, we solicit original research that addresses the ability to modify the physical properties of materials as well as fundamental research on new and novel materials. We invite experimental and theoretical contributions from researchers involved in photovoltaic, thermoelectric, phase change, spintronics, magnetic, ceramic materials, and other related areas.

Prof. Dr. George S. Nolas
Prof. Dr. Lilia Woods
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

defects
disorder
functionality
transport
crystal structure
electronic structure
thermal properties
magnetic properties

Published Papers (3 papers)

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Research

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14 pages, 9188 KiB

Open AccessArticle

Effect of Ni Doping on the Thermoelectric Properties of YbCo₂Zn₂₀

by Jorge R. Galeano-Cabral, Benny Schundelmier, Olatunde Oladehin, Keke Feng, Juan C. Ordonez, Ryan E. Baumbach and Kaya Wei

Materials 2024, 17(8), 1906; https://doi.org/10.3390/ma17081906 - 19 Apr 2024

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Abstract

Thermoelectric devices are both solid-state heat pumps and energy generators. Having a reversible process without moving parts is of high importance for applications in remote locations or under extreme conditions. Yet, most thermoelectric devices have a rather limited energy conversion efficiency due to the natural competition between high electrical conductivity and low thermal conductivity, both being essential conditions for achieving a high energy conversion efficiency. Heavy-fermion compounds YbT₂Zn₂₀ (T = Co, Rh, Ir) have been reported to be potential candidate materials for thermoelectric applications at low temperatures. Motivated by this result, we applied chemical substitution studies on the transition metal site in order to optimize the charge carrier concentration as well as promote more efficient phonon scatterings. Here, we present the latest investigation on the Ni-doped specimens YbCo_2−xNi_xZn₂₀, where enhanced thermoelectric figure of merit values have been obtained. Full article

(This article belongs to the Special Issue Disorder-Driven Structure-Property Functionality in Materials: From Material Discovery to Device Development)

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10 pages, 1670 KiB

Open AccessArticle

On Decorating a Honeycomb AlN Monolayer with Hydrogen and Fluorine Atoms: Ab Initio and Experimental Aspects

by Edward Ferraz de Almeida, Jr., Anelia Kakanakova-Georgieva and Gueorgui Kostov Gueorguiev

Materials 2024, 17(3), 616; https://doi.org/10.3390/ma17030616 - 27 Jan 2024

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Abstract

Mono- and few-layer hexagonal AlN (h-AlN) has emerged as an alternative “beyond graphene” and “beyond h-BN” 2D material, especially in the context of its verification in ultra-high vacuum Scanning Tunneling Microscopy and Molecular-beam Epitaxy (MBE) experiments. However, graphitic-like AlN has only been recently obtained using a scalable and semiconductor-technology-related synthesis techniques, such as metal–organic chemical vapor deposition (MOCVD), which involves a hydrogen-rich environment. Motivated by these recent experimental findings, in the present work, we carried out ab initio calculations to investigate the hydrogenation of h-AlN monolayers in a variety of functionalization configurations. We also investigated the fluorination of h-AlN monolayers in different decoration configurations. We find that a remarkable span of bandgap variation in h-AlN, from metallic properties to nar-row-bandgap semiconductor, and to wide-bandgap semiconductor can be achieved by its hy-drogenation and fluorination. Exciting application prospects may also arise from the findings that H and F decoration of h-AlN can render some such configurations magnetic. We complemented this modelling picture by disclosing a viable experimental strategy for the fluorination of h-AlN. Full article

(This article belongs to the Special Issue Disorder-Driven Structure-Property Functionality in Materials: From Material Discovery to Device Development)

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Other

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13 pages, 5381 KiB

Open AccessPerspective

Fabrication of Metal Contacts on Silicon Nanopillars: The Role of Surface Termination and Defectivity

by Federico Giulio, Antonio Mazzacua, Luca Calciati and Dario Narducci

Materials 2024, 17(7), 1549; https://doi.org/10.3390/ma17071549 - 28 Mar 2024

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Abstract

The application of nanotechnology in developing novel thermoelectric materials has yielded remarkable advancements in material efficiency. In many instances, dimensional constraints have resulted in a beneficial decoupling of thermal conductivity and power factor, leading to large increases in the achievable thermoelectric figure of [...] Read more.

Z T

). For instance, the

Z T

of silicon increases by nearly two orders of magnitude when transitioning from bulk single crystals to nanowires. Metal-assisted chemical etching offers a viable, low-cost route for preparing silicon nanopillars for use in thermoelectric devices. The aim of this paper is to review strategies for obtaining high-density forests of Si nanopillars and achieving high-quality contacts on them. We will discuss how electroplating can be used for this aim. As an alternative, nanopillars can be embedded into appropriate electrical and thermal insulators, with contacts made by metal evaporation on uncapped nanopillar tips. In both cases, it will be shown how achieving control over surface termination and defectivity is of paramount importance, demonstrating how a judicious control of defectivity enhances contact quality. Full article

(This article belongs to the Special Issue Disorder-Driven Structure-Property Functionality in Materials: From Material Discovery to Device Development)

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