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Disentangling the effects of Laser and electron irradiation on AgX (X = Cl, Br, and I) : insights from quantum chemical calculations
dc.contributor.author | Cabral, Luis | |
dc.contributor.author | Leite, Edson R. | |
dc.contributor.author | Longo, Elson | |
dc.contributor.author | San-Miguel, Miguel A. | |
dc.contributor.author | da Silva, Edison | |
dc.contributor.author | Andres, Juan | |
dc.date.accessioned | 2024-03-25T11:22:40Z | |
dc.date.available | 2024-03-25T11:22:40Z | |
dc.date.issued | 2024-01-22 | |
dc.identifier.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), 3021-3027 | ca_CA |
dc.identifier.issn | 1530-6984 | |
dc.identifier.issn | 1530-6992 | |
dc.identifier.uri | http://hdl.handle.net/10234/206306 | |
dc.description.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 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. | ca_CA |
dc.format.extent | 18 p. | ca_CA |
dc.format.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | American Chemical Society | ca_CA |
dc.relation.isPartOf | Nano Letters, 24 (2024) | ca_CA |
dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | ca_CA |
dc.subject | silver halides | ca_CA |
dc.subject | AgX (X = Cl, Br, and I) | ca_CA |
dc.subject | laser and electron irradiation | ca_CA |
dc.subject | two-temperature model | ca_CA |
dc.subject | ab initio molecular dynamics simulations | ca_CA |
dc.title | Disentangling the effects of Laser and electron irradiation on AgX (X = Cl, Br, and I) : insights from quantum chemical calculations | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | https://doi.org/10.1021/acs.nanolett.3c04130 | |
dc.rights.accessRights | info:eu-repo/semantics/embargoedAccess | ca_CA |
dc.type.version | info:eu-repo/semantics/acceptedVersion | ca_CA |
project.funder.name | FAPESP (Fundação de Amparo à Pesquisa do Estado de São Paulo) | ca_CA |
project.funder.name | Generalitat Valenciana. Conselleria de Innovación, Universidades, Ciencia y Sociedad Digital | ca_CA |
project.funder.name | Universitat Jaume I | ca_CA |
oaire.awardNumber | 2018/20729-9, 2021/09187-2, 2013/07296-2, 2016/23891-6, 2017/26105-4 | ca_CA |
oaire.awardNumber | CIAICO/2021/122 | ca_CA |
oaire.awardNumber | UJI-B2022-56 | ca_CA |
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