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Energetic and Electronic Properties of (0001) Inversion Domain Boundaries in ZnO
Author(s) -
Li Siqian,
Lei Huaping,
Wang Zhuo,
Chen Jun,
Ruterana Pierre
Publication year - 2018
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201700429
Subject(s) - fermi level , materials science , density functional theory , conduction band , electron , wurtzite crystal structure , density of states , condensed matter physics , atomic physics , chemistry , zinc , physics , computational chemistry , metallurgy , quantum mechanics
In this work, the eight possible configurations of (0001) inversion domain boundaries (IDBs) in wurtzite ZnO have been investigated systematically by first‐principle calculations based on density‐functional theory (DFT). The energetic stability revealed that H4 are the most stable among the Head‐to‐Head type (H) IDBs, whereas for the Tail‐to‐Tail type (T) IDBs, T1 and T2 IDBs have lower formation energies. Their electronic properties were investigated using the electron localization function (ELF) and the projected density of states (PDOS). The results revealed that all the boundaries present a metallic character with the hybridization bands crossing the Fermi level; they are mainly dominated by Zn:3d and O:2p states in H IDBs and Zn:4s states in T IDBs, respectively. In particular, owing to the polarization discontinuity, electron accumulation occurs at all the T IDB regions with the conduction band minimum (CBM) shifting down below the Fermi level.