Theoretical study on noninvasive detection of COPD disease exhaled gas molecules using N doped tellurene

Medical studies have shown that the concentration of NO exhaled by patients with obstructive pneumonia is significantly higher than that of healthy individuals. This study employs density functional theory (DFT) calculations to theoretically investigate the sensing performance of N or Pt elements doped tellurene structures for NO detection. Promising rapid early screening for this disease. The results indicate that doping enhances the electrical performance of tellurene structures, and N doping demonstrates superior advantages. Based on the changes in bandgap before and after gas adsorption, which directly affect the conductivity, a significant change in the electrical signal can be generated, providing sufficient detectable electrical response. Simultaneously, based on the N–Te doping structure and the interaction with NO gas, it is physical adsorption. Increasing the temperature can accelerate the desorption of gas molecules, which is beneficial for the reuse of the detection material. The research findings indicate excellent selectivity of NO gas over interfering gases (N, O, HO, and CO) during competitive adsorption. Furthermore, the N–Te doped structure significantly improves the adsorption efficiency for NO, with an adsorption energy of −1.74 eV and charge transfer of −0.37 e. Compared to the previously reported SnSe, SnP, and PdSe, the N–Te doped structure exhibits significant advantages. These results suggest that the N–Te doped structure has the potential to become a reliable sensing material for NO, with significant application potential in noninvasive and rapid detection of obstructive pneumonia.