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Electronic structures of filled tetrahedral semiconductors LiMgN and LiZnN: conduction band distortion

✍ Scribed by L.H. Yu; K.L. Yao; Z.L. Liu


Book ID
103883449
Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
366 KB
Volume
353
Category
Article
ISSN
0921-4526

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✦ Synopsis


The band structures of the filled tetrahedral semiconductors LiMgN and LiZnN, viewed as the zinc-blende (MgN) Γ€ and (ZnN) Γ€ 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 G point, for both (MgN) Γ€ and (ZnN) Γ€ lattices (the valence band maximum is at G 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 b phase (Li + near the cation) is quite stronger than that of the a phase (Li + near the anion). The total energy calculations show the a phase to be more stable than the b 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.


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