The electronic properties of phosphorus-doped GaN nanowires from first-principle calculations
作者： Nannan Fu , Enling Li , Zhen Cui , Deming Ma , Wei Wang
DOI: 10.1016/J.JALLCOM.2014.01.186
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摘要: Abstract The electronic properties of phosphorus-doped unsaturated and saturated gallium nitride (GaN) nanowires have been investigated from first-principles using the ultrasoft pseudopotential method. results these calculations indicate that P impurities are enriched at surface nanowires, structural symmetry GaN is broken due to changes in lattice parameters. When impurity substitutes for Ga atom, width band gap increases Γ point, a donor level appears gap, adjacent N atoms exists covalent interaction. Moreover, when decreases slightly there no obvious P–Ga bonds formed, including those composed ionic bonds. These conclusions incorporation can improve field emission performance which consistent with experimental results.
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