First-principles study of divalent IIA and transition IIB metals doping into Cu₂O

Abstract

Divalent IIA metals such as Be, Mg, Ca, Sr, Ba and transition IIB metals such as Zn, Cd were investigated as possible n-type dopants into the Cu₂O theoretically by using the first-principles calculations based on density functional theory. By systematical analyses of the lattice parameters, the bond length, the electronic structure, the local density of states and the defect formation energy for various doping systems, it is revealed that Ca, Sr, Ba and Be are more suited for n-type doping into Cu₂O as shallow donors, compared to Mg which introduces a relatively deep donor level in Cu₂O. Meanwhile, Zn and Cd can hardly be doped into Cu₂O due to the positive formation energy of relevant defects.

Keywords

Cu₂O / n-type doping / divalent metals / electronic structure / defect formation

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