High sensitivity of nitrobenzene on the ZnO monolayer and the role of strain engineering

Author(s)

Martins, Nicolas F. ; Laranjeira, Jose A. ; Denis, Pablo A. ; Sambrano, Julio R.

• Document type: Journal article
• Source: Applied Surface Science; v. 679, p. 10-pg., 2024-09-25.

Abstract

Volatile organic compounds (VOCs) emissions have been a recurring problem that has challenged research centers to find new ways to monitor them. From this perspective, this work investigates nitrobenzene sensing through computational simulations, a well-known toxic compound, using the strained and strain-free twodimensional (2D) ZnO monolayer, a traditional metal oxide semiconductor (MOS). The results indicate that nitrobenzene is adsorbed via strong physisorption on the 2D ZnO and maintains interaction with the sensor under thermal stimulus (500 K), as demonstrated via ab initio molecular dynamics (AIMD) simulations. The nitrobenzene also changes the ZnO band gap energy from 4.59 to 1.85 eV and shifts 0.35 eV the work function value. Under biaxial strain, the nitrobenzene becomes chemisorbed on the ZnO monolayer. Also, remarkable conductivity changes are observed with the nitrobenzene adsorption on the strained ZnO. Excellent values of sensitivity are found, 2.29 x 10(23), 8.11 x 10(22 )and 2.80 x 10(16) for strain-free ZnO and the maximum compressed and stretched ZnO monolayer, respectively. Short recovery times of 1.16 x 10(-4 )s (T = 300 K) and 6.89 x 10(- 8) s (T = 500 K) are also found for strain-free ZnO monolayer, indicating a great reusability for nitrobenzene. Consequently, the ZnO monolayer can be used to detect nitrobenzene. (AU)

• FAPESP's process: 22/03959-6 - Two-dimensional structures for energy storage and gas sensors: theory aimed at experimentalists and for scientific dissemination
• Grantee: Julio Ricardo Sambrano
• Support Opportunities: Regular Research Grants
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 22/14576-0 - Molecular dynamics simulations of novel two-dimensional materials
• Grantee: Nicolas Ferreira Martins
• Support Opportunities: Scholarships abroad - Research Internship - Master's degree
• FAPESP's process: 22/16509-9 - Computational simulations of heterostructures based on transition metal dichalcogenides, MXenes and new carbon allotropes
• Grantee: José Artigas dos Santos Laranjeira
• Support Opportunities: Scholarships in Brazil - Doctorate
• FAPESP's process: 22/00349-2 - Performance of CO adsorption on inorganic SiC-based graphenylene doped with Fe, Co and Mn
• Grantee: Nicolas Ferreira Martins
• Support Opportunities: Scholarships in Brazil - Master