A DFT insight into the Ta-doped GaX nanotubes (where X=N and P) to develop a non-invasive breast cancer sensing material

Breast cancer, the most lethal type of cancer among women, is a matter of major concern in recent times, as the death rate is increasing due to expensive treatment, lack of proper detection, and invasive diagnosis techniques. To resolve this problem, developing an easy and non-invasive method is important. Addressing these, a computational investigation has been performed using quantum mechanical density functional theory on the adsorption behavior and electronic properties of pristine and Ta-doped gallium nitride (Ga 10 N 10 ) and gallium phosphide (Ga 10 P 10 ) nanotubes to a volatile organic compound, 2-methylpropane (2-MP), exhaled from a patient. The results show a better adsorption performance in the case when a Ta atom is doped by replacing a pentavalent atom (N and P) compared to the trivalent Ga-replaced Ta-doped nanotubes, as the adsorption energy is −5.78 eV and −4.62 eV for Ga 10 N 9 Ta + C 4 H 10 and Ga 10 P 9 Ta + C 4 H 10 complexes, with an increase in 219.33% and 110.96% values, respectively, compared to that of their pristine counterparts. Moreover, suitable electronic properties support the former results in developing biosensors using these pentavalent atoms (N and P)- replaced Ta-doped nanotubes, thereby facilitating an economical and non-invasive early diagnosis process for breast cancer patients.