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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

A diagnosis approach for semiconductor properties evaluation from ab initio calculations: Ag-based materials investigation

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da Silveira Lacerda, Luis Henrique [1] ; Longo, Elson [2] ; Andres, Juan [3] ; San-Miguel, Miguel Angel [1]
Total Authors: 4
[1] Univ Estadual Campinas, Sao Paulo - Brazil
[2] Univ Fed Sao Carlos, CDMF UFSCAR, Sao Carlos, SP - Brazil
[3] Univ Jaume 1, Castellon de La Plana - Spain
Total Affiliations: 3
Document type: Journal article
Source: Journal of Solid State Chemistry; v. 305, JAN 2022.
Web of Science Citations: 0

Ag-based semiconductors have been extensively employed as photocatalysts for several decades due to their excellent electronic properties, photochemical properties, and relatively low synthesis cost. In this work, the alpha-Ag2WO4, beta-Ag2WO4, gamma-Ag2WO4, alpha-AgVO3, beta-AgVO3, alpha-Ag2MoO4, beta-Ag2MoO4, Ag2CrO4, and Ag3PO4 materials were systematically investigated by DFT/B3LYP calculations. The structural features were described by cations coordination, cluster distortion degree, and structure formers and modifiers. In turn, the evaluation of electronic properties indicates band gap values in the range of 2.54 eV-4.32 eV. The calculated density of charge carriers shows that the holes are the predominant charge carrier for all evaluated semiconductors, except for alpha-Ag2MoO4. The effective masses of charge carriers were also computed, and good stability for generated electrons and holes are expected for alpha- and beta-Ag2WO4, alpha-AgVO3, beta-AgVO3, beta-Ag2MoO4, Ag2CrO4, and Ag3PO4 materials. Finally, the valence and conduction band edge potentials point to the Ag-based semiconductors as promising candidates for photocatalytic and biocide activities. (AU)

FAPESP's process: 16/23891-6 - Computer modeling of condensed matter
Grantee:Alex Antonelli
Support Opportunities: Research Projects - Thematic Grants
FAPESP's process: 17/26105-4 - Multi-user equipment approved in grant 2016/23891-6 high performace computational cluster
Grantee:Alex Antonelli
Support Opportunities: Multi-user Equipment Program
FAPESP's process: 20/03780-0 - Theoretical and computational studies of semiconductor materials with photocatalytic potential
Grantee:Luis Henrique da Silveira Lacerda
Support Opportunities: Scholarships in Brazil - Post-Doctoral
FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC