Physica B-Condensed Matter
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.
关键词:
augmented-wave method
Journal of Physics-Condensed Matter
Based on ab initio total energy calculations, Li, Na and Ag interstitials are found to be stable with at least a 1.56 eV energy barrier to transform to a zinc substitutional site in ZnO, whereas K interstitial has a relatively small energy barrier at 0.79 eV. The isolated dopant substitutional defects (LiZn, NaZn, KZn and AgZn) are found to be rather stable, with at least a 3.4 eV energy barrier to transform to an interstitial site. All of the dopant interstitials (Lii, Nai, Ki and Agi) are fast diffusers. The diffusion of Li interstitial is isotropic, whereas the diffusion of Na, K and Ag interstitials is highly anisotropic. Fundamental processes of the vacancy-assisted mechanisms are systematically investigated and specific values of the energy barriers are obtained.
关键词:
augmented-wave method
