کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1616772 | 1005669 | 2011 | 4 صفحه PDF | دانلود رایگان |

The electronic structure and linear optical property of BaSi2N2O2 (BSNO) have been calculated by density functional method with the local density approximation. A direct band gap of 5.17 eV at G is obtained for BSNO. The calculated total and partial densities of states indicate that the top valence band is mainly constructed from the N 2p and O 2p states, the low conduction band mostly originates from Ba 4d and Si 3p states. The calculated linear optical property of BSNO is in good agreement with the experimental measurement.
► A direct band gap of 5.17 eV at G is obtained for BSNO.
► The valence band is constructed from N 2p and O 2p states and the conduction band from Ba 4d and Si 3p states.
► The covalence of N–O bond is much strong in BSNO.
► The absorption edge of BSNO is located at about 240 nm.
Journal: Journal of Alloys and Compounds - Volume 509, Issue 42, 20 October 2011, Pages 10203–10206