B和O是太阳能级多晶硅中的主要非金属杂质,它们经常以B-O原子对的形式存在.利用第一性原理计算方法,通过对比B-O对在真空、B2 O3和硅中的键合状态,理解Si环境对B-O键合特征的影响.计算结果表明,在这3种原子环境中,O原子的s和p轨道对键合的贡献都比B原子的s和p轨道大得多.其中,在真空中主要是O的2p轨道参与成键,而在氧化物和硅中O原子的2s轨道和2p轨道都参与成键.在硅中,由于B-O间距较大,以及与Si键合导致B-O键合电子态密度的降低,使B-O对在硅中的结合强度低于在氧化物和真空中.
参考文献
| [1] | Braga AFB;Moreira SP;Zampieri PR;Bacchin JMG;Mei PR .New processes for the production of solar-grade polycrystalline[J].Solar Energy Materials and Solar Cells: An International Journal Devoted to Photovoltaic, Photothermal, and Photochemical Solar Energy Conversion,2008(4):418-424. |
| [2] | 杨德仁.太阳电池材料[M].北京:化学工业出版社,2006 |
| [3] | Weiss T et al.Chemical equilibria between silicon and slag melts[J].Metallurgical and Materials Transactions B:Process Metallurgy and Materials Processing Science,1994,25(04):497. |
| [4] | Morita K;Miki T .Thermodynamics of solar-grade-silicon refining[J].INTERMETALLICS,2003,11(11-12):1111. |
| [5] | 王新国,丁伟中,唐恺,蒋国昌,徐匡迪.硅系合金氧化精炼过程的热力学分析[J].中国有色金属学报,2001(03):503-509. |
| [6] | Bothe K;Schmidt J .Electronically activated boron-oxygen-related recombination centers in crystalline silicon[J].Journal of Applied Physics,2006(1):13701-1-13701-11-0. |
| [7] | Derek W;Karsten B;Schmidt J .Kinetics of the electronically simulated formation of a boron-oxygen complex in crystalline silicon[J].Physical Review B:Condensed Matter,2007,76:035210. |
| [8] | V. V. Voronkov;R. Falster .Latent complexes of interstitial boron and oxygen dimers as a reason for degradation of silicon-based solar cells[J].Journal of Applied Physics,2010(5):053509-1-053509-8. |
| [9] | Xuegong Yu;Peng Wang;Deren Yang .Effect of germanium on the kinetics of boron-oxygen defect generation and dissociation in Czochralski silicon[J].Applied physics letters,2010(16):162107-1-162107-3. |
| [10] | Kresse G;Funhmuller J .Efficiency of ab-initio total energy calculation for metals and semicoductors using a plane-wave basis set[J].Compt Mater Sci,1996,6(01):15. |
| [11] | Kresse G.;Furthmuller J. .EFFICIENT ITERATIVE SCHEMES FOR AB INITIO TOTAL-ENERGY CALCULATIONS USING A PLANE-WAVE BASIS SET[J].Physical Review.B.Condensed Matter,1996(16):11169-11186. |
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%