Enhance the stability and electronic performance of Ga10X10 (where X = N & P) nanotubes through transition metals (V, Nb, and Ta) doping: A first-principles study

Inspired by the successful implementation of nanotubes in different technological sectors, this study investigates the effects of transition metal (TM) dopants- Vanadium (V), Niobium (Nb), and Tantalum (Ta) on the structural, electronic, and thermodynamic properties of armchair (2, 2) GaN (Ga 10 N 10 ) and GaP (Ga 10 P 10 ) nanotubes using the DFT method. The results demonstrate that among all systems, Ta-doped nanotubes- Ga 9 N 10 -Ta and Ga 9 P 10 -Ta exhibit the highest average binding energies of -4.857 eV and -3.407 eV, respectively, indicating superior structural stability, and this stability is further confirmed by IR spectroscopy analysis, as no imaginary frequencies are observed. A substantial reduction in the HOMO–LUMO band gap is observed upon doping, particularly for V and Nb-doped systems, indicating improved electrical conductivity and charge transfer characteristics, and most doped configurations exhibit band gaps in the range of around 1 eV to 1.5 eV, confirming their suitable semiconducting behavior. The thermodynamic analysis also supports the feasibility of the Ga-site substitution with TM-doped systems. Overall, Ga 9 N 10 -V, Ga 10 P 9 -Nb, Ga 9 N 10 -Ta, and Ga 10 P 9 -Ta nanotubes have the potential for diverse practical applications such as optoelectronic, biological, and chemical sensors, and future quantum technologies.