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Ab initio investigation of mechanical, vibrational and electronic properties of carbon nitride materials

Grant number: 14/11986-7
Support type:Scholarships abroad - Research Internship - Doctorate
Effective date (Start): October 01, 2014
Effective date (End): September 30, 2015
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal researcher:Douglas Soares Galvão
Grantee:Tiago Botari
Supervisor abroad: Volker Blum
Home Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Research place: Duke University, United States  
Associated to the scholarship:12/12448-3 - Tribological properties of graphene, boron nitride and silicene: an investigation by reactive molecular dynamics, BP.DR


Finding materials with good (photo)electrochemical properties, especially 2D and related materials made from abundant elements, is one of the most promising challenges pursued in materials science today. To find or optimize new promising materials, simulations are a valuable tool since we can now: (i) Use theory to understand and rationalize atomistic processes that are difficult to tackle in experiment directly, (ii) propose materials modifications or even new synthesis strategies that optimize the function of a given material. A family of materials with promising (photo)electrochemical properties is based on carbon nitride. We intend to investigate the mechanical, vibrational, spectral properties and electronic properties of monomeric, oligomeric, polymeric and graphitic phases of carbon nitride materials using sophisticated ab initio methods. These theoretical investigations will provide insights to future experimental works. Also, since there are no reliable force fields parameters for carbon nitride materials, we plan to use the gained expertise to parameterize reactive force fields. This will be useful for future tribological studies of these materials. This BEPE project will be developed at Duke University under the supervision of Prof. Volker Blum. The investigations will be done using the FHI-aims code. (AU)

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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)
LAU, VINCENT WING-HEI; MOUDRAKOVSKI, IGOR; BOTARI, TIAGO; WEINBERGER, SIMON; MESCH, MARIA B.; DUPPEL, VIOLA; SENKER, JUERGEN; BLUM, VOLKER; LOTSCH, BETTINA V.. Rational design of carbon nitride photocatalysts by identification of cyanamide defects as catalytically relevant sites. NATURE COMMUNICATIONS, v. 7, . (14/11986-7)
BOTARI, TIAGO; HUHN, WILLIAM PAUL; LAU, VINCENT WING-HEI; LOTSCH, BETTINA V.; BLUM, VOLKER. Thermodynamic Equilibria in Carbon Nitride Photocatalyst Materials and Conditions for the Existence of Graphitic Carbon Nitride g-C3N4. CHEMISTRY OF MATERIALS, v. 29, n. 10, p. 4445-4453, . (14/11986-7)

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