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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.)

Surface and morphological studies of LiNbO3: p-type semiconductivity on stoichiometric surfaces

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Lacerda, Luis Henrique da Silveira [1] ; San-Miguel, Miguel Angel [1] ; de Lazaro, Sergio Ricardo [2]
Total Authors: 3
[1] Univ Estadual Campinas, Campinas, SP - Brazil
[2] Univ Estadual Ponta Grossa, Ponta Grossa, Parana - Brazil
Total Affiliations: 2
Document type: Journal article
Source: NEW JOURNAL OF CHEMISTRY; v. 45, n. 36 AUG 2021.
Web of Science Citations: 0

LiNbO3 is a semiconductor material employed in the development of several technological devices and processes. However, its suitability is expanded when p-type semiconductivity is obtained. In this work, density functional theory (DFT) simulations using the B3LYP hybrid functional connect the surface and crystalline morphology of LiNbO3 to its semiconductivity features. Thus, the main low-index surfaces were carefully investigated, presenting the influence of O vacancies on surface stability and structural and electronic features. The results also illustrate the electronic properties of surfaces in terms of band gap, charge carrier stability, and semiconductor type, the latter being dependent on the surface direction. Finally, a large set of possible crystalline morphologies for LiNbO3 is presented, predicting the expected properties for different crystal shapes from the calculated surface properties. A particular behavior is found observing the existence of both p- and n-type semiconductivity in the same morphology. (AU)

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: 16/23891-6 - Computer modeling of condensed matter
Grantee:Alex Antonelli
Support Opportunities: Research Projects - Thematic Grants
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