摘要
We report first-principles calculations and interface simulations for Zn3P2, a compound that may form during doping of ZnO with phosphorous. While P is a deep acceptor in ZnO and thus unable to produce p-type conductivity, we show that hole accumulation can occur at ZnO/Zn3P2 interfaces due to the unusual valence-band alignment between the two materials. This provides an explanation for the hole conductivity that has been observed in Hall measurements on phosphorous-doped ZnO.
- 出版日期2010-8-16