The effect of zinc and oxygen vacancy defects on the electronic transport properties of Ag(100)–ZnO(100)–Pt(100) sandwich structures is studied using density functional theory in combination with the nonequilibrium Green’s functional formalism. Defect-free systems show clear current rectification due to voltage dependent charge localization in the system as revealed in our transmission eigenstates analysis. Regardless of the location, oxygen vacancies result in enhanced current in the system, whereas Zn vacancy defects reduce the charge transport across the junction. The current rectification becomes less pronounced in the presence of both types of vacancy defects. Our findings can be of practical importance for developing metal-insulator-metal diodes.

利用密度泛函理论结合非平衡格林函数形式，研究了锌和氧空位缺陷对Ag（100）–ZnO（100）–Pt（100）三明治结构电子输运性能的影响。正如我们的传输本征态分析所揭示的，由于系统中电压相关的电荷局部化，无缺陷的系统显示出清晰的电流整流效果。无论位置如何，氧空位都会导致系统电流增加，而锌空位缺陷会减少跨结的电荷传输。在两种类型的空缺缺陷的存在下，电流整流变得不那么明显。我们的发现对开发金属-绝缘体-金属二极管可能具有实际意义。