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Computational study of zinc oxide pure and doped with transition metals: bulk, surfaces, interfaces and nanotubes

Grant number: 13/19713-7
Support type:Scholarships in Brazil - Doctorate
Effective date (Start): March 01, 2014
Effective date (End): April 30, 2017
Field of knowledge:Engineering - Materials and Metallurgical Engineering - Nonmetallic Materials
Principal Investigator:Julio Ricardo Sambrano
Grantee:Naiara Letícia Marana
Home Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil
Associated research grant:13/07296-2 - CDMF - Center for the Development of Functional Materials, AP.CEPID
Associated scholarship(s):16/07954-8 - Computational study of zinc oxide pure and doped with transition metals: bulk, surfaces, interfaces and nanotubes, BE.EP.DR


The Zinc Oxide (ZnO) has been showing a very promising material for applications in electronic devices such as in catalysis, chemical sensors, solar cells, the methanol synthesis, photocatalysis, light emitting diodes, UV laser diodes and microsensors. There are many reports of syntheses of nanoparticles and them have presented different properties, being found in the most distinct forms, such as nanorods, nanowires, nanotubes, nanodisks and nanospheres. For this reason, they are open the possibility of new lines of application of these materials. Among these, the manufacture of TCOs (transparent thin films), anode batteries, photoelectrochemical, and photovoltaic photodetectors. There are many papers about compounds ZnO, both as a pure material with doping, interfaces, nanotubes, always aiming to improve and optimize the application of ZnO in general, such as electronic devices. Currently, a material is studied as well as its synthesis, there is also a growing concern with the cost of production and its efficiency, in this case, electronic efficiency. Thus, there is a increasing interest in the application of computational chemistry to studies which indicate the best way to improve the material for a particular application, however, there are few theoretical papers in the literature, particularly with respect to ZnO. For this reason, this project aims at the detailed study of structural, electronic and mechanical properties of pure ZnO doped with transition metals and interfaces of materials with the same structure, and the systematic analysis of surfaces and nanotubes, pointing out the main characteristics arising from these changes. (AU)

Scientific publications (5)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
MARANA, NAIARA L.; CASASSA, SILVIA M.; SAMBRANO, JULIO R. Adsorption of NH3 with Different Coverages on Single-Walled ZnO Nanotube: DFT and QTAIM Study. Journal of Physical Chemistry C, v. 121, n. 14, p. 8109-8119, APR 13 2017. Web of Science Citations: 7.
MARANA, NAIARA LETICIA; CASASSA, SILVIA MARIA; SAMBRANO, JULIO RICARDO. Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations. Chemical Physics, v. 485, p. 98-107, MAR 1 2017. Web of Science Citations: 7.
AMADOR, DAVI H. T.; SAMBRANO, JULIO R.; GARGANO, RICARDO; DE MACEDO, LUIZ GUILHERME M. Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles. Journal of Molecular Modeling, v. 23, n. 3 MAR 2017. Web of Science Citations: 4.
MARANA, NAIARA L.; ALBUQUERQUE, ANDERSON R.; LA PORTA, FELIPE A.; LONGO, ELSON; SAMBRANO, JULIO R. Periodic density functional theory study of structural and electronic properties of single-walled zinc oxide and carbon nanotubes. Journal of Solid State Chemistry, v. 237, p. 36-47, MAY 2016. Web of Science Citations: 8.
MARANA, NAIARA L.; CASASSA, SILVIA; LONGO, ELSON; SAMBRANO, JULIO R. Structural, Electronic, Vibrational, and Topological Analysis of Single-Walled Zinc Oxide Nanotubes. Journal of Physical Chemistry C, v. 120, n. 12, p. 6814-6823, MAR 31 2016. Web of Science Citations: 11.
Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
MARANA, Naiara Letícia. Estudo computacional do óxido de zinco puro e dopado com metais de transição : bulk, superfícies, interfaces e nanotubos. 2017. 194 f. Doctoral Thesis - Universidade Estadual Paulista (Unesp) Faculdade de Ciências.

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