Journal
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volume 255, Issue 4, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.201700429
Keywords
density functional theory; density of states; electron localization function; inversion domain boundaries; ZnO compound semiconductor
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Funding
- CRIANN Centre Regional Informatique et d'Applications Numeriques de Normandie [2016009]
- China Scholarship Council (China) [201508420147]
- National Science Foundation of China [11575230]
- Young Foundation of Director of Institute of Solid State Physics, Chinese Academy of Sciences (China) [2016DFY23]
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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.
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