离域电子
兴奋剂
从头算
类型(生物学)
材料科学
电子结构
制作
电子能带结构
凝聚态物理
光电子学
化学
计算化学
物理
生态学
生物
病理
有机化学
医学
替代医学
作者
Tetsuya Yamamoto,Hiroshi Katayama‐Yoshida
摘要
We have investigated the electronic structures of n - or p -type doped ZnO based on ab initio electronic band structure calculations. We find unipolarity in ZnO; n -type doping using Al, Ga or In species decreases the Madelung energy while p -type doping using N species increases the Madelung energy, in addition to causing substantial localization of the N states. Codoping using reactive codopants, Al, Ga or In, enhances the incorporation of N acceptors in p -type codoped ZnO. We find the delocalized states of N for p -type ZnO codoped with N and Al (Ga).
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