材料期刊网

Based on comprehensive calculations of the transition energy levels for extensive dopant substitutional (H, Li, Na, K, Ag, B, Al, Ga, In, N, P, As, Sb, Bi, F, Cl, Br, I), we illustrate and check the validity of the first-principle calculations based on GGA and GGA+U correction method. The results indicate that there still exist large limits for quantitative correct results of first-principle calculations. Nevertheless, some qualitative useful information can be obtained by such calculations. Based on our calculation results, Li(Zn), Na(Zn), K(Zn), N(Zn) and Ag(Zn) have the shallowest transition energy level (0/1-) for p-type doping, from shallow to deep. (C) 2009 Elsevier B.V. All rights reserved.