Adriana Monserrath, Yousry Sadoon Rasheed, Mandeep Kaur, Harpreet Kaur, Ehab Salam Hussein, Bashar M. Al-khamiseh, Ahmed Elawady, Rahadian Zainul, Li Qiang
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. © 2024 Taylor & Francis Group, LLC.
Escuela Superior Politécnica de Chimborazo (ESPOCH), Riobamba, Ecuador; Biology Department, College of science, University of Anbar, Ramadi, Iraq; Department of Chemistry, School of Sciences, Jain (Deemed-to-be) University, Bengaluru, India; Department of Sciences, Vivekananda Global University, Jaipur, India; School of Basic & Applied Sciences, Shobhit University, Gangoh, India; Department of Health & Allied Sciences, Arka Jain University, Jamshedpur, India; Department of Pharmacy, Al-Amarah University College, Maysan, Iraq; MEU Research Unit, Middle East University, Amman, Jordan; College of Technical Engineering, The Islamic University, Najaf, Iraq; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang, Indonesia; Independent Researcher, United States
