First-principles Study of Divalent IIA and Transition IIB Metals Doping into Cu2O

来源 :武汉理工大学学报(材料科学版)(英文版) | 被引量 : 0次 | 上传用户:HBFQYD2009
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Divalent IIA metals such as Be, Mg, Ca, Sr, Ba and transition IIB metals such as Zn, Cd were investigated as possiblen-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 forn-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.
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