DFT insights into metal-functionalized black phosphorene as a potential volatile organic compound sensor for early cancer detection

Key Points

• The aim is to explore the potential of metal-functionalized black phosphorene as a sensor for detecting VOCs linked to cancer.
• Utilized density functional theory (DFT) to analyze the interaction of VOCs with black phosphorene
• Examined different metal functionalizations to enhance sensitivity
• Assessed real-time detection capabilities through simulations
• Metal-functionalized black phosphorene shows increased sensitivity to specific VOCs
• Improvements in detection speed facilitate real-time monitoring
• Potential for use in non-invasive cancer diagnostics through breath analysis