Modulating the properties of multifunctional semiconductors by means of morphology: Theory meets experiments
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Other documents of the author: Gouveia, Amanda; Gracia, Lourdes; Longo, Elson; San-Miguel, Miguel A.; Andres, Juan
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Title
Modulating the properties of multifunctional semiconductors by means of morphology: Theory meets experimentsDate
2021-02-15Publisher
ElsevierISSN
0927-0256Bibliographic citation
Amanda F. Gouveia, Lourdes Gracia, Elson Longo, Miguel A. San-Miguel, Juan Andrés, Modulating the properties of multifunctional semiconductors by means of morphology: Theory meets experiments, Computational Materials Science, Volume 188, 2021, 110217 https://doi.org/10.1016/j.commatsci.2020.110217.Type
info:eu-repo/semantics/articlePublisher version
https://www.sciencedirect.com/science/article/pii/S0927025620307084Version
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Abstract
Morphology control of multifunctional semiconductor materials is a significant topic since it
directly impacts the physical and chemical properties in catalysis, photonics, energy
conversion, and other applications. ... [+]
Morphology control of multifunctional semiconductor materials is a significant topic since it
directly impacts the physical and chemical properties in catalysis, photonics, energy
conversion, and other applications. Therefore, the characterization and the control of the
morphology of (nano)materials is of fundamental importance in materials science and
nanotechnology. Deep insights into the chemical nature of surface energy, composition,
structure, and electronic properties of the exposed surfaces that constitute the crystal
morphology are important to achieve a rational design of solid materials with desired
morphologies and functionalities such as electronic properties and catalytic performances and
biocide activity. The morphologies are determined by the values of surface energies of different
families of crystal planes, calculated by density functional theory and Wulff construction by a
‘brute-force’ method. As part of the special issue on Rising Stars in Computational Materials
Science, this work presents computational studies coupled with field emission scanning
electron microscopy images that reflect their utility as an effective method for exploring a vast
array of morphologies, allowing for a rigorous investigation of surface structures. We have
demonstrated that the simulated morphologies from present models match the experimental
results quite well. Based on this good agreement in terms of geometric structure and relative
stability between, we propose a new concept to describe the atomic coordination environment
of surface atoms, to find a relationship between the material properties (photocatalytic and
biocide activities) and the exposed surface at the morphology, as well as to present reasons for
the generation of reactive oxygen species in the α-Ag2WO4 and β-Ag2MoO4 materials. This
strategy offers not only a rationalization and explanation of the behaviors and properties of the
materials but also can be used to explain the corresponding action mechanism. [-]
Is part of
Computational Materials Science, vol.188 (2021)Funder Name
Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) | Universitat Jaume I | Ministerio de Ciencia, Innovación y Universidades | FINEP | Conselho Nacional de Desenvolvimento Cientifico e Tecnologico | CAPES
Project code
2013/07296-2 | 2016/23891-6 | 2019/01732-1 | UJI-B2019-30 | PGC2018094417-27 B-I00
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© 2020 Elsevier B.V. All rights reserved.
info:eu-repo/semantics/openAccess
info:eu-repo/semantics/openAccess
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