First Principle Study of In/Ga-Doped Phosphorene

We studied the structural, energetic and electronic properties of black phosphorene mono layer doped with indium and gallium atom. We replaced a P atom by indium and gallium atom of 16 atom phosphorene mono layer. We found the strong binding of the In and Ga atom with the phosphorene. We suggest that both the atoms are promising dopant. Our results demonstrate that the doped system becomes completely indirect band gap semiconductor with enhanced electrical conductivity. These findings indicate that the In/Ga doped phosphorene can be used as promising material for the gas sensing.