Improvement of Sensors for Biomarkers Based on ZnO and In2O3 Through a Theoretical Approach

• Grant number: 24/01887-3
• Support Opportunities: Scholarships in Brazil - Master
• Start date: November 01, 2024
• End date: October 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Elson Longo da Silva
• Grantee: Isabelle Leão Gomes
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
• Associated research grant: 13/07296-2 - CDMF - Center for the Development of Functional Materials, AP.CEPID

Abstract

In recent decades, real-time monitoring of environmental conditions has become crucial, boosting research in the area of sensor device development. Currently, ammonia and acetone emerge in this sector as targets of great importance in modern applications, as they are biological markers of kidney diseases and diabetes, becoming essential targets for sensing. Standing out in this context, gas sensors based on semiconductor metal oxides have extensive applicability, high sensitivity, affordable cost, simplicity and compatibility with modern electronic devices. Therefore, this project proposes to carry out advanced theoretical simulations, using theories such as DFT and Wulff construction, with the aim of investigating different surfaces and morphologies, in addition to establishing a crucial relationship between the surface of semiconductor oxides, in this case ZnO and In2O3, and their sensor activity in the detection of acetone and ammonia. By analyzing in detail the structural, energetic and electronic characteristics of these semiconductors, exploring various crystalline surfaces, the research seeks to establish deep connections between exposed surfaces and gas detection properties. The results obtained are expected to provide valuable insights, guiding the development of more efficient and selective sensors. This innovative approach, focused on the relationship between the surface of semiconductors and their sensing activity, represents a crucial advance for materials science and nanotechnology, opening up new perspectives and possibilities for future applications.