Electronegativity and doping in semiconductors

Charge transfer predicted by standard models is at odds with Pauling’s electronegativities but can be reconciled by the introduction of a cluster formation model [Schwingenschlögl et al., Appl. Phys. Lett. 96, 242107 (2010)]. Using electronic structure calculations, we investigate p- and n-type doping in silicon and diamond in order to facilitate comparison as C has a higher electronegativity compared to Si. All doping conditions considered can be explained in the framework of the cluster formation model. The implications for codoping strategies and dopant-defect interactions are discussed.