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

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.

Keywords:

• Volatile organic compounds
• biomarkers
• acetone
• gas sensor
• density functional theory

Acknowledgment

The authors are grateful to Universitas Negeri Padang for computational resources and financial supports.

Disclosure statement

There are no conflicts to declare.