A computational study on tuning the field emission and electronic properties of BN nanocones by impurity atom doping

Highlights: • Replacing a B or N atom of a BN nanocone by Be, C, and O atoms is studied by DFT. • All doping processes increase the electrical conductivity. • Emitted electron current density increases after the C_B and Be_B dopings. • Emitted electron current density increases after by C_N and O_N dopings. • The Be_B and C_N dopings make the BN nanocone a p-type semiconductor. We have inspected the effect of substituting a boron or nitrogen atom of a BN nanocone (BNNC) by two impurity atoms with lower and higher atomic numbers based on the density functional theory calculations. Our results explain the experimental observations in a molecular level. Orbital and partial density of states analyses show that the doping processes increase the electrical conductivity by creating new states within the gap of BNNC as follows: Be_B > O_N > C_B > C_N. The electron emission current from the surface of BNNC is improved after the C_B and Be_B dopings, and it is decreased by C_N and O_N dopings. The Be_B and C_N dopings make the BNNC a p-type semiconductor and the C_B and O_N dopings make it an n-type one in good agreement with the experimental results. The O_N and Be_B doping processes are suggested for the field emission current, and electrical conductivity enhancement, respectively.