基于密度泛函理论的第一原理方法研究了La2O2S的电子结构及光学性质.能带结构分析表明:L2O2S是一种间接带隙的半导体材料,价带顶和导带底分别位于A点和K点.对带隙剪刀修正后,也通过第一原理方法研究了La2O2S的光学性质.计算并分析了La2O2S介电函数的虚部、实部以及由它们所派生的光学常数,即折射率、消光系数、反射率、吸收系数和透光率等.
参考文献
| [1] | Masayoshi Mikami;Shinichim Nakamura;Minoru Itoh et al.Lattice dynamics and optical properties of yttrium oxysul-fide[J].Journal of Luminescence,2003,102-103:7. |
| [2] | Masayoshi Mikami;Atsushi Oshiyama .First-principles study of yttrium oxysulfide:bulk and its defects[J].Journal of Luminescence,2000,87-89:1206. |
| [3] | Vali, R .Electronic, dynamical, and dielectric properties of lanthanum oxysulfide[J].Computational Materials Science,2006(3):300-305. |
| [4] | Pires A M;Serra O A;Davolos M R .Yttrium oxysulfide nanosized spherical particles doped with Yb and Er or Yb and Tin:efficient materials for up-converting phosphor tech-nology field[J].Journal of Alloys and Compounds,2004,374:181. |
| [5] | Orlovskii Yu V;Basiev T T;Pukhov K K .Oxysutfide optical ceramics doped by Nd3+ for one micron lasing[J].Journal of Luminescence,2007,125:201. |
| [6] | Ma J;Fang M;Lau N T .The catalytic reduction of SO2 by CO over lanthanum oxysulfide[J].Applied Catalysis A:General,1997,150:253. |
| [7] | Ma J;Fang M;Lau N T .On the synergism between La2O2S and COS2 in reduction of SO2 to elemental sulfur by CO[J].Journal of Catalysis,1996,158:251. |
| [8] | Hammer B.;Norskov JK.;Hansen LB. .Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals[J].Physical Review.B.Condensed Matter,1999(11):7413-7421. |
| [9] | 肖奇,邱冠周,覃文庆,王淀佐.FeS2（pyrite）电子结构与光学性质的密度泛函计算[J].光学学报,2002(12):1501-1506. |
| [10] | 褚君浩.窄禁带半导体物理学[M].北京:科学出版社,2005:165. |
| [11] | Masayoshi Mikami;Shinichiro Nakamura .Electronic struc-ture of rare-earth sesquioxides and oxysulfides[J].Journal of Alloys and Compounds,2006,408-412:688. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%