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

As the concentration of acetone (C3H60) 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 C3H60/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 C3H60, H2O, CO2, N-2 and O-2) will be more stable after O-2 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.