Two-Dimensional Nano-Heteroestructures: DFT Simulations and Machine Learning of Interacting Interfaces

• Grant number: 20/14067-3
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: January 01, 2021
• End date: September 30, 2023
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Adalberto Fazzio
• Grantee: Rafael Luiz Heleno Freire
• Host Institution: Centro Nacional de Pesquisa em Energia e Materiais (CNPEM). Ministério da Ciência, Tecnologia e Inovação (Brasil). Campinas , SP, Brazil
• Associated research grant: 17/02317-2 - Interfaces in materials: electronic, magnetic, structural and transport properties, AP.TEM

Abstract

Nano-heterostructures composed of 2D perovskites, MXenes, among other materials present promising electronic and optical properties for applications such as solar cells, photodetectors, and other optoelectronic devices. Herein, the present research project seeks to perform a comprehensive study based on density functional theory (DFT) and data-driven approaches such as machine learning to analyze the phoocatalytic, electronic and optical properties of materials such as 2D perovskites, MXenes, and nano-heterostructures for applications in photoelectrochemical water splitting. The analysis of properties of interest for these 2D nano-heterostructures is of great relevance for the scientific community, and it can further contribute to the development of novel optoelectronic devices such as solar cells more efficient and stable.

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)

FREIRE, RAFAEL L. H.; DE LIMA, FELIPE CRASTO; OLIVEIRA, RAFAEL FURLAN DE; CAPAZ, RODRIGO B.; FAZZIO, ADALBERTO. Role of Functional Thiolated Molecules on the Enhanced Electronic Transport of Interconnected MoS2 Nanostructures. Journal of Physical Chemistry C, v. 126, n. 29, p. 9-pg., 2022-07-15. (20/14067-3, 14/50869-6)

FREIRE, RAFAEL L. H.; DE LIMA, FELIPE CRASTO; FAZZIO, ADALBERTO. Vacancy localization effects on MX2 transition-metal dichalcogenides: A systematic ab initio study. PHYSICAL REVIEW MATERIALS, v. 6, n. 8, p. 7-pg., 2022-08-09. (17/02317-2, 20/14067-3)

OKAZAKI, ANDERSON K.; DE OLIVEIRA, RAFAEL FURLAN; FREIRE, RAFAEL LUIZ HELENO; FAZZIO, ADALBERTO; DE LIMA, FELIPE CRASTO. Uncovering the Structural Evolution of Arsenene on SiC Substrate. Journal of Physical Chemistry C, v. 127, n. 16, p. 6-pg., 2023-04-13. (17/02317-2, 21/06238-5, 19/14949-9, 19/20857-0, 20/14067-3)