Theory of Jahn–Teller distortions of the P donor in diamond

Abstract

Phosphorus, the current standard n-type dopant in diamond, has been correlatedwith isotropic, trigonal and tetragonal paramagnetic centres, suggesting thatit may undergo a symmetry lowering distortion, perhaps of a Jahn–Tellertype. We present first-principles calculations for examining the energetics ofvarious sub-group symmetries of the on-site, tetrahedral donor, and show thatC2v,C3v and D2d conformations reduce the total energy and conform to the Jahn–Teller theorem. We alsopresent a qualitative explanation of the resulting quantum-mechanical states. The smallamount of energy saved by the distortion may indicate a dynamic Jahn–Teller effect.