Carbon Cage Nanosensors for Selective Detection of Toxic Gas Molecules

The detection of toxic substances is of utmost importance in diverse fields, from industry to medicine, and their precise discrimination could lead to significant advances in all of them. Here, we propose a novel nanosensor with a carbon cage structure that can effectively discriminate between 5 types of toxic gas molecules, namely AsH3, SO3, H2S, H2Se, and H2Te. We use first-principles simulations to design such a device and study its electronic and transport properties in the absence or presence of the molecules. The density of states and transmission of the combined systems change dramatically for all cases, which translates into different currents and Seebeck coefficients that clearly allow to effectively discriminate all of them. These results pave the way for the design of more precise and sensitive nanoscale devices that can lead to improved detection and discrimination of various substances.