材料期刊网

The band structures of the filled tetrahedral semiconductors LiMgN and LiZnN, viewed as the zinc-blende (MgN)(-) and (ZnN)(-) lattices partially filled with He-like Li+ ion interstitials, were studied using the full-potential linearized augmented plane wave method (FP-LAPW) within density functional theory. The conduction band distortions of LiMgN and LiZnN, compared to their "parent" zinc-blende analog AlN and GaN, are discussed. It was found that the insertion of Li+ ions at the interstitial sites near the cation or anion pushes the conduction band minimum of the X point in the Brillouin zone upward, relative to that of the Gamma point, for both (MgN)- and (ZnN)- lattices (the valence band maximum is at Gamma for AlN, GaN, LiMgN, and LiZnN), which provides a method to convert a zinc-blende indirect gap semiconductor into a direct gap material, but the conduction band distortion of the beta phase (Li+ near the cation) is quite stronger than that of the alpha phase (Li+ near the anion). The total energy calculations show the alpha phase to be more stable than the beta phase for both LiMgN and LiZnN. The Li-N and Mg-N bonds exhibit a strong ionic character, whereas the Zn-N bond has a strong covalent character in LiMgN and LiZnN. (C) 2004 Elsevier B.V. All rights reserved.