Computational simulations of heterostructures based on transition metal dichalcogenides, MXenes and new carbon allotropes

• Grant number: 22/16509-9
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: January 01, 2024
• End date: February 28, 2027
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Julio Ricardo Sambrano
• Grantee: José Artigas dos Santos Laranjeira
• Host 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

Abstract

Gas sensors have been the focus of interest due to their application in industry, environmental monitoring, space exploration, biomedicine, and the control of global warming. The basis of gas detection is adsorption, so increasing the contact area between the sensor material and the gas improves sensitivity and detection. In this sense, two-dimensional (2D) materials are promising candidates for detecting different gaseous molecules. In particular, gas sensors based on 2D van der Waals heterostructures (vdWh) have several advantages, as both the component materials and the depletion layer formed at the junction can actively adjust the detection performance. TMD based VdWhs have applications such as field effect transistors, solar cells, light-emitting diodes, lasers and gas sensors. Due to their excellent conductivity, the functionality of surface terminations and their hydrophilic character, MXenes are promising candidates for chemoresistive gas sensors. Within the 2D allotropes of carbon, porous materials have shown promise in water treatment, toxic gas capture, lithium-ion batteries and supercapacitors. With that in mind, this project proposes the development of vdWhs based on transition metal dichalcogenides (TMDs), MXenes and new carbon allotropes for sensing NO2, NO, CO, NH3 and SO2 gases using the Density Functional Theory. This project aims to contribute to developing new gas sensors based on vdWhs, explaining the interactions between gases at their interfaces and proposing detection mechanisms.

Scientific publications

(15)

(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)

ALVARENGA, JESUS A. M.; LARANJEIRA, JOSE A. S.; FABRIS, GUILHERME S. L.; SAMBRANO, JULIO R.; MOREIRA, MARIO L.; CAVA, SERGIO S.; FERRER, MATEUS M.. Investigating the ferroelectric phases of sodium niobate: A computational approach. COMPUTATIONAL MATERIALS SCIENCE, v. 247, p. 9-pg., 2025-01-31. (22/03959-6, 22/16509-9)

LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; AZEVEDO, SERGIO A.; DENIS, PABLO A.; SAMBRANO, JULIO R.. Unveiling the Superiority of naphthylene over biphenylene in silicon carbide 2D Architectures. COMPUTATIONAL MATERIALS SCIENCE, v. 251, p. 8-pg., 2025-03-01. (24/05087-1, 22/16509-9, 22/03959-6, 20/01144-0)

MARTINS, NICOLAS F.; LARANJEIRA, JOSE A.; FABRIS, GUILHERME S. L.; DENIS, PABLO A.; SAMBRANO, JULIO R.. Irida-graphene as a high-performance anode for sodium batteries. JOURNAL OF ENERGY STORAGE, v. 104, p. 11-pg., 2024-12-20. (20/01144-0, 22/03959-6, 13/07296-2, 24/05087-1, 22/16509-9, 22/00349-2)

MARTINS, NICOLAS; LARANJEIRA, J. A. S.; DE AZEVEDO, SERGIO; SAMBRANO, JULIO. Strain Engineering to Improve the Electronic and Photocatalytic Properties of the Inorganic Graphenylene Based on SiC. ACS APPLIED ELECTRONIC MATERIALS, v. 6, n. 4, p. 9-pg., 2024-03-29. (20/01144-0, 22/03959-6, 13/07296-2, 22/16509-9, 22/00349-2)

LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS; DENIS, PABLO A.; SAMBRANO, JULIO. High Stability, Piezoelectric Response, and Promising Photocatalytic Activity on the New Pentagonal CGeP₄ Monolayer. ACS PHYSICAL CHEMISTRY AU, v. 5, n. 1, p. 10-pg., 2024-12-04. (22/16509-9, 22/00349-2, 20/01144-0, 22/14576-0, 22/03959-6)

MARTINS, NICOLAS F.; LARANJEIRA, JOSE A.; DE AZEVEDO, SERGIO A.; FABRIS, GUILHERME S. L.; SAMBRANO, JULIO R.. Tuning the electronic properties of the SiC graphenylene by transition metal (Fe, Mn and Co) doping. PHYSICA B-CONDENSED MATTER, v. 691, p. 9-pg., 2024-08-06. (22/00349-2, 13/07296-2, 22/03959-6, 22/16509-9)

DENIS, PABLO A.; LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; SAMBRANO, JULIO R.. Codoped germanene with 3p and 4p elements elements. Journal of Molecular Modeling, v. 30, n. 10, p. 10-pg., 2024-10-01. (22/00349-2, 22/03959-6, 22/16509-9)

AZEVEDO, SERGIO A.; LARANJEIRA, JOSE A. S.; SILVA, JERONIMO F.; LONGO, ELSON; SAMBRANO, JULIO R.. Ag-doped SrTiO₃: Enhanced water splitting for hydrogen production. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, v. 79, p. 9-pg., 2024-07-05. (20/01144-0, 22/03959-6, 22/00349-2, 22/16509-9)

MARTINS, NICOLAS F.; LARANJEIRA, JOSE A.; DENIS, PABLO A.; SAMBRANO, JULIO R.. Ag decoration as a strategy to enhance the methanol and ethanol sensing on the biphenylene sheet. SURFACES AND INTERFACES, v. 51, p. 12-pg., 2024-07-17. (20/01144-0, 22/03959-6, 13/07296-2, 22/16509-9, 22/00349-2)

LARANJEIRA, JOSE A. S.; ABDULLAHI, YUSUF Z.; ERSAN, FATIH; SAMBRANO, JULIO R.. ZnS and CdS counterparts of biphenylene lattice: A density functional theory prediction. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1235, p. 8-pg., 2024-03-30. (22/03959-6, 22/16509-9)

MARTINS, NICOLAS F.; LARANJEIRA, JOSE A.; DENIS, PABLO A.; SAMBRANO, JULIO R.. High sensitivity of nitrobenzene on the ZnO monolayer and the role of strain engineering. Applied Surface Science, v. 679, p. 10-pg., 2024-09-25. (22/03959-6, 13/07296-2, 22/14576-0, 22/16509-9, 22/00349-2)

DENIS, PABLO A.; LARANJEIRA, JOSE A. S.; SAMBRANO, JULIO R.. Theoretical Characterization of Germanene Doped with Main Group Elements. ChemPhysChem, v. 25, n. 12, p. 14-pg., 2024-04-18. (22/03959-6, 22/16509-9)

LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; DENIS, PABLO A.; SAMBRANO, JULIO R.. A novel and promising Penta-Octa-Based silicon carbide semiconductor. FLATCHEM, v. 46, p. 9-pg., 2024-06-08. (20/01144-0, 22/03959-6, 22/14576-0, 22/16509-9, 22/00349-2)

LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; DENIS, PABLO A.; SAMBRANO, JULIO R.. Graphenyldiene: A new sp2-graphene-like nanosheet. CARBON TRENDS, v. 14, p. 9-pg., 2024-01-23. (20/01144-0, 22/03959-6, 22/14576-0, 22/16509-9, 22/00349-2)

LARANJEIRA, JOSE A. S.; AZEVEDO, SERGIO A.; FABRIS, GUILHERME S. L.; SAMBRANO, JULIO R.; FERRER, MATEUS M.. Surface stability and morphological transformations of CsPbI₃. COMPUTATIONAL MATERIALS SCIENCE, v. 239, p. 10-pg., 2024-04-01. (20/01144-0, 22/03959-6, 22/16509-9)