Crystalline Structure and Electronic of CaS under the Terms of Quantum Chemistry

• Grant number: 12/07967-1
• Support Opportunities: Scholarships in Brazil - Master
• Start date: April 01, 2013
• End date: February 28, 2014
• Field of knowledge: Engineering - Materials and Metallurgical Engineering - Nonmetallic Materials
• Principal Investigator: Elson Longo da Silva
• Grantee: Amanda Fernandes Gouveia
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
• Associated research grant: 08/57872-1 - National Institute for Materials Science in Nanotechnology, AP.TEM

Abstract

The increasing technological advances in the computational field allowed the improvement in different fields of research, highlighting the Theoretical and Computational Chemistry, able to improve, induce and forecast new properties in materials with potential technological applications. Theoretical researchers have developed methods for computations using the first principles to solve problems in materials. Among the compounds of high technological performance we emphasize the sulfides in general, which have various applications, such as photoluminescence, electro-optical, electroluminescence, photo-catalysis and others. The objective of this project is applied the Theoretical and Computational Chemistry, in order to provide a better understanding of the physical, chemical and structural properties of the calcium sulfide. It will develop models and computer simulations to analyze the structural and electronic properties of this material in bulk and surface level. The results are discussed in terms of band structure, electron density of states and charge analysis. The results will be compared with experimental data found in the literature and developed in our laboratory.

Scientific publications

(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)

RAUBACH, CRISTIANE W.; GOUVEIA, AMANDA F.; DE SANTANA, YURI V. B.; VARELA, JOSE A.; FERRER, MATEUS M.; LI, MAXIMO S.; LONGO, ELSON. Towards controlled synthesis and better understanding of blue shift of the CaS crystals. JOURNAL OF MATERIALS CHEMISTRY C, v. 2, n. 15, p. 2743-2750, 2014. (10/19484-0, 12/14468-1, 12/07967-1, 12/22823-6)

GOUVEIA, A. F.; SCZANCOSKI, J. C.; FERRER, M. M.; LIMA, A. S.; SANTOS, M. R. M. C.; LI, M. SIU; SANTOS, R. S.; LONGO, E.; CAVALCANTE, L. S.. Experimental and Theoretical Investigations of Electronic Structure and Photoluminescence Properties of beta-Ag2MoO4 Microcrystals. Inorganic Chemistry, v. 53, n. 11, p. 5589-5599, JUN 2 2014. (12/14004-5, 12/07967-1)

FERRER, MATEUS M.; DE SANTANA, YURI V. B.; RAUBACH, CRISTIANE W.; LA PORTA, FELIPE A.; GOUVEIA, AMANDA F.; LONGO, ELSON; SAMBRANO, JULIO R.. Europium doped zinc sulfide: a correlation between experimental and theoretical calculations. Journal of Molecular Modeling, v. 20, n. 8, AUG 2014. (12/14468-1, 13/19289-0, 12/22823-6, 12/07967-1, 13/07296-2)