Electronic structure and impurity states of S-doped cBN: A first-principle study

The electronic structure and impurity states of S-doped cBN were investigated by first-principle approaches. Our calculation shows that S substituted for an N atom creates shallow donor levels merged to the states at the conduction band edge, S substituted for a B atom creates deep donor levels within the band gap, both forming n-type cBN, and band gap of S-doped cBN decreases with the increase of dopant concentration. Moreover, from the view of energy, S is more likely to be substituted for a B atom than an N atom. (C) 2012 Elsevier B.V. All rights reserved.