Electronic and structural properties of black phosphorene doped with Si, B and N

Highlights: • The properties of substitutional and doped phosphorene with B, N and Si were studied using DFT study. • Si doped phosphorene maintains the semiconductor characteristic. • B and N doped phosphorenes present n-type and p-type semiconductors, respectively. • Increasing the concentration of the dopant atoms, it is noticed differences in the electronic properties of phosphorene. -- Abstract: The electronic and structural properties of substitutional and doped phosphorene with B, N and Si were studied using first principles calculations based on density functional theory. Moreover, electronic and structural properties of functionalized phosphorene slowly increasing the concentration of doping was investigated. Phosphorene strongly binds with doped functionalization; B doped phosphorene is the most stable configuration studied. Si doped phosphorene maintains the semiconductor characteristic. B and N doped phosphorene present n-type and p-type semiconductors, respectively. Doped phosphorene with odd number of Si is a semiconductor material, doped phosphorene with an odd number of B has n-type semiconductor characteristic, and doped phosphorene with odd number of N atoms has a p-type semiconductor behaviour. Doped phosphorene with even number of Si has a metallic characteristic, while B and N doped phosphorene with even number present a semiconductor behaviour. This work reveals that phosphorene electronic properties could be changed by introducing the dopants on the system, and the properties are affected by the increasing number of dopants on phosphorene sheet.