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

The electronic structures and optical properties of B3 ZnO series ofZnelectronic structures, optical properties, pseudopotential plane-wave method, hspace*{1.9cm} p-type doping tendency,electronic structures, optical properties, pseudopotential plane-wave method, hspace*{1.9cm} p-type doping tendencyProject supported by the National Natural ScienceFoundation of China (Grant No~10625416).2007-04-252007-06-18The electronic structures and optical properties of B3 ZnO series of Zn4X4-yMy（X ：O, S, Se or Te; M = N, Sb, C1 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-Ⅷ-doped ZnX exhibit different optical behaviours due to their different orbital interaction effects.

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

The electronic structures and optical properties of B3 ZnO series ofZn$_{4}$$X_{4-y}M_{y}$($X=$O, S, Se or Te; $M=N$, Sb, Cl or I; $y=0$or 1) are studied by first-principles calculations using apseudopotential plane-wave method. The results show that Zn d-$X$ porbital interactions play an important role in the p-type dopingtendency in zinc-based II-VI semiconductors. In Zn$X$, withincreasing atomic number of $X$, Zn d-$X$ p orbital interactionsdecrease and Zn s-$X$ p orbital interactions increase. Additionally,substituting group-V elements for $X$ will reduce the Zn d-$X$ porbital interactions while substituting group-VII elements for $X$will increase the Zn d-$X$ p orbital interactions. The results alsoshow that group-V-doped Zn$X$ and group-VII-doped Zn$X$ exhibitdifferent optical behaviours due to their different orbitalinteraction effects.