Mechanism of p-type-to-n-type conductivity conversion in boron-doped diamond

We report on the role of two boron–hydrogen complexes in the conductivity conversion from p-type to n-type in boron-doped diamond samples. The calculated electronic structures of the simulated clusters show that the boron–hydrogen complex of hydrogen–boron pairs (BH1) is characteristic of p-type conductivity, and that of two hydrogen–boron centers (BH2) or three-hydrogen-boron centers (BH3) have a character of n-type conductivity. The phenomenon of conversion from p-type-to-n-type conductivity through deuteration may be explained by the transformation from the BH1 into BH2 and/or BH3 complexes.