Biomarker detection using boron carbide layer: a first-principles study

• Published in: Fullerenes, nanotubes, and carbon nanostructures nanotubes, and carbon nanostructures, 2024-09, Vol.32 (9), p.828-835
• Main Authors: Monserrath, Adriana, Sadoon Rasheed, Yousry, Kaur, Mandeep, Kaur, Harpreet, Salam Hussein, Ehab, Al-khamiseh, Bashar M., Elawady, Ahmed, Zainul, Rahadian, Qiang, Li
• Format: Article
• Language: English
• Subjects: acetone; biomarkers; density functional theory; gas sensor; Volatile organic compounds
• ISSN: 1536-383X; 1536-4046
• DOI: 10.1080/1536383X.2024.2333838

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.