Electronic structures of wurtzite gan with ga and n vacancies

Chao Pang*, Jun Jie Shi, Yan Zhang, K. S A Butcher, T. L. Tansley, J. E. Downes, Jia Xiang Shang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)


The electronic band structures of wurtzite GaN with Ga and N vacancy defects are investigated by means of the first-principles total energy calculations in the neutral charge state. Our results show that the band structures can be significantly modified by the Ga and N vacancies in the GaN samples. Generally, the width of the valence band is reduced and the band gap is enlarged. The defect-induced bands can be introduced in the band gap of GaN due to the Ga and N vacancies. Moreover, the GaN with high density of N vacancies becomes an indirect gap semiconductor. Three defect bands due to Ga vacancy defects are created within the band gap and near the top of the valence band. In contrast, the N vacancies introduce four defect bands within the band gap. One is in the vicinity of the top of the valence band, and the others are near the bottom of the conduction band. The physical origin of the defect bands and modification of the band structures due to the Ga and N vacancies are analysed in depth.

Original languageEnglish
Article number072
Pages (from-to)2048-2051
Number of pages4
JournalChinese Physics Letters
Issue number7
Publication statusPublished - 1 Jul 2007


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