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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
Effective date (Start): January 01, 2024
Effective date (End): 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.

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