| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1867169 | Physics Letters A | 2011 | 4 Pages |
Our first-principles study on the structural and electronic properties of Al-doped α-Si3N4 predict a significant band-gap narrowing, which makes this material a more efficient phosphor. Strong attraction of substitutional and interstitial Al atoms leads to the formation of stable (3+1)(3+1) complexes that behave as isoelectronic traps. The near-mid-gap states of the interstitials reduce nearly half of the band-gap of α-Si3N4. Such a new nitride-based semiconductor could be a promising photocatalyst with high reactivity in solar irradiation or interior lighting in visible spectrum.
► Al-doped α-Si3N4 could be a promising photocatalyst with high reactivity in visible spectrum. ► Strong attraction of substitutional and interstitial Al atoms leads to stable (3+1)(3+1) complexes. ► The stable Al complexes behave as isoelectronic traps. ► The near-mid-gap states of the interstitial Al reduce nearly half of the band-gap of α-Si3N4.
