Disentangling the effects of Laser and electron irradiation on AgX (X = Cl, Br, and I) : insights from quantum chemical calculations
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Other documents of the author: Cabral, Luis; Leite, Edson R.; Longo, Elson; San-Miguel, Miguel A.; da Silva, Edison; Andres, Juan
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Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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INVESTIGACIONMetadata
Title
Disentangling the effects of Laser and electron irradiation on AgX (X = Cl, Br, and I) : insights from quantum chemical calculationsAuthor (s)
Date
2024-01-22Publisher
American Chemical SocietyISSN
1530-6984; 1530-6992Bibliographic citation
Luis Cabral, Edson R. Leite, Elson Longo, Miguel A. San-Miguel, Edison Z. da Silva, and Juan Andrés (2024). Disentangling the Effects of Laser and Electron Irradiation on AgX (X = Cl, Br, and I): Insights from Quantum Chemical Calculations. Nano Letters 24 (10), 3021-3027Type
info:eu-repo/semantics/articleVersion
info:eu-repo/semantics/acceptedVersionSubject
Abstract
The effects on the lattice structure and electronic properties of different polymorphs of silver halide, AgX (X = Cl, Br, and I), induced by laser irradiation (LI) and electron irradiation (EI) are investigated using ... [+]
The effects on the lattice structure and electronic properties of different polymorphs of silver halide, AgX (X = Cl, Br, and I), induced by laser irradiation (LI) and electron irradiation (EI) are investigated using a first-principles approach, based on the electronic temperature (Te) within a two-temperature model (TTM) and by increasing the total number of electrons (Ne), respectively. Ab initio molecular dynamics (AIMD) simulations provide a clear visualization of how Te and Ne induce a structural and electronic transformation process during LI/EI. Our results reveal the diffusion processes of Ag and X ions, the amorphization of the AgX lattices, and a straightforward interpretation of the time evolution for the formation of Ag and X nanoclusters under high values of Te and Ne. Overall, the present work provides fine details of the underlying mechanism of LI/EI and promises to be a powerful toolbox for further cross-scale modeling of other semiconductors. [-]
Is part of
Nano Letters, 24 (2024)Funder Name
FAPESP (Fundação de Amparo à Pesquisa do Estado de São Paulo) | Generalitat Valenciana. Conselleria de Innovación, Universidades, Ciencia y Sociedad Digital | Universitat Jaume I
Project code
2018/20729-9, 2021/09187-2, 2013/07296-2, 2016/23891-6, 2017/26105-4 | CIAICO/2021/122 | UJI-B2022-56
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