The effect of electronic orbital interactions on p-type doping tendency in ZnO series: First-principles calculations

• 来源期刊: 中国物理B（英文版）
• 关键词: electronic structures optical properties pseudopotential plane-wave method,p-type doping tendency
• 年，卷（期）: 2007,（12）
• 页码范围: 3815-3819
• 页数: 5页
• 语种: 英文

摘要

The electronic structures and optical properties of B3 ZnO series of Zn4X4-yMy(X =O, S, Se or Te; M = N,Sb, Cl or I; y = 0 or 1) are studied by first-principles calculations using a pseudopotential plane-wave method. The results show that Zn d-X p orbital interactions play an important role in the p-type doping tendency in zinc-based Ⅱ-Ⅵ semiconductors. In ZnX, with increasing atomic number of X, Zn d-X p orbital interactions decrease and Zn s-X p orbital interactions increase. Additionally, substituting group-Ⅴ elements for X will reduce the Zn d-X p orbital interactions while substituting group-Ⅶ elements for X will increase the Zn d-X p orbital interactions. The results also show that group-Ⅴ-doped ZnX and group-Ⅶ-doped ZnX exhibit different optical behaviours due to their different orbital interaction effects.