第一性原理研究Cu对ZnO电子结构的影响

摘要

通过第一性原理方法研究了铜元素在氧化锌结构中的电子结构的影响，经过理论计算结果发现：由于在氧化锌电子结构中通过加入铜元素电子结构的介入，使氧化锌的能带结构中出现了较明显的电子局域化现象，并使氧化锌电子结构中的费米能级附近出现了新的能级，使氧化锌的价带顶的电子不能有效参与导电，从而提高了氧化锌在掺入铜元素薄膜的电阻率。%The first-principles method was used to calculate the electronic structure of ZnO doped with Cu. The results revealed that there was a clear electronic localization because of Cu in ZnO and there appeared in a new energy level near Fermi level so that electrons on the top of Valence Band can not participate effectively in the conductivity, thereby increasing the resistivity of ZnO:Cu film.