A theoretical study of Ti–MoSe₂ as a noninvasive type-1 diabetes diagnosis material for detecting acetone from exhaled breath

Abstract

As the concentration of acetone (C₃H₆O) in exhaled gas of diabetics is significantly higher than that of healthy people. Here, the sensing performance of X doped MoSe₂ (X–MoSe₂, X = Ti, Ni and Cu) for acetone is studied theoretically. It is found that Ti–MoSe₂ shows absolute advantages in both adsorption energy and charge transfer. Additionally, the changes of bandgap for C₃H₆O/Ti–MoSe₂ in the adsorption process are the largest in all adsorption systems, indicating it will produce the largest electrical signal that can be detected. Besides, the co-adsorption system (consisting of C₃H₆O, H₂O, CO₂, N₂ and O₂) will be more stable after O₂ is removed and the adsorption site occupied by acetone restricts the contact of other disturbing gases with Ti–MoSe₂. Importantly, comparing with the reported acetone sensing materials ((110) face of SnO₂, (MgO)₁₂-graphene and oxygen-plasma-treated ZnO (ZnO–O)), Ti–MoSe₂ demonstrates its superiority in terms of the absolute value of charge transfer (0.37 e) and adsorption energy (2.42 eV). All these results show that Ti–MoSe₂ is expected to become the reliable sensing material for acetone and has enormous potential for the application in noninvasive and rapid detection of type-1 diabetes.