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Abstract
A promising strategy for detecting lung cancer requires determining its biomarkers in a patient’s exhaled breath. Acetone has been identified as an important biomarker in the cases of lung cancer. Two-dimensional materials show characteristics such as excellent sensitivity, resistance to high temperatures, and stability which are essential for their effective use in gas-sensing applications. In this work, we investigated acetone adsorption on the pristine and transition metal (TM)-doped (Fe, Co, Ni, Cu, and Zn) C3B monolayers with the density functional theory calculations. We found that the Zn-doped C3B shows a larger adsorption energy value among designed monolayers. The change of band gap energy of surfaces after acetone adsorption is obtained between 29% and 200%. Besides, results show that acetone has a quick recovery at room temperature. The work function variation of studied monolayers upon acetone adsorption has also been investigated and results show that TM-doped C3B systems are sensitive to acetone gas molecules. This work suggests that the C3B-based layers can be used as a biosensor to identify volatile organic compound biomarkers such as acetone.
Acknowledgment
The authors are grateful to Universitas Negeri Padang for computational resources and financial supports.
Disclosure statement
There are no conflicts to declare.