The electronic structure of ZnO and its native point defects has been calculated using full potential linear Muffin_tin orbital (FP_LMTO) method for the first time. The results show that Zn3d electrons play an importa...The electronic structure of ZnO and its native point defects has been calculated using full potential linear Muffin_tin orbital (FP_LMTO) method for the first time. The results show that Zn3d electrons play an important role in the bonding of ZnO. Vacant Zn (VZn) and interstitial O (Oi) produce the shallow acceptor levels at 0.3 eV and 0.4 eV above the top of the valence band (VB), while interstitial Zn (Zni) produces a shallow donor level at 0.5 eV bellow the bottom of the conduction band (CB). However, Vacant O (Vo) produces a deep donor level at 1.3 eV below the bottom of CB. On the basis of these results, we confirm that Zni is the main factor to induce the native n_type conductivity in ZnO.展开更多
基金the National Natural Science Foundation of China (Grant Nos. 59872037, 19874057).
文摘The electronic structure of ZnO and its native point defects has been calculated using full potential linear Muffin_tin orbital (FP_LMTO) method for the first time. The results show that Zn3d electrons play an important role in the bonding of ZnO. Vacant Zn (VZn) and interstitial O (Oi) produce the shallow acceptor levels at 0.3 eV and 0.4 eV above the top of the valence band (VB), while interstitial Zn (Zni) produces a shallow donor level at 0.5 eV bellow the bottom of the conduction band (CB). However, Vacant O (Vo) produces a deep donor level at 1.3 eV below the bottom of CB. On the basis of these results, we confirm that Zni is the main factor to induce the native n_type conductivity in ZnO.
