Si空位缺陷对β-FeSi_2电子结构和光学性质影响的研究
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摘要
采用基于密度泛函理论的赝势平面波方法对含Si空位的β-FeSi_2缺陷体系的几何结构、能带结构、态密度和光学性质进行计算.结果表明,Si空位引起了晶格结构发生畸变,能带变窄,在价带与导带之间形成一个独立能带,费米面整体向上发生微小偏移,形成了P型半导体.对光学性质的研究发现,由于Si空位的介入使其邻近原子电子结构发生变化,静态介电常数ε_1(0)增大;ε_2的第一峰的位置向低能端移动,吸收系数发生微小红移.
The defect geometry structure,band structure,density of states and optical properties are calculated in β-FeSi_2 system and β-FeSi_2 containing Si vacancies by density functional theory of potential plane wave method.The optimized results showed that Si vacancies result in the local lattice distortion,the narrower band gap and a new intermediate band between valence band and conduction band.The slight upward shift of Fermi surface due to Si vacancies leads β-FeSi_2 to become a p-type semiconductor.The calculations of optical properties indicate that the electronic structure of adjacent atom is changed,the static dielectric constant ε_1(0)increases,the highest peak of ε_2moves to a low-energy region and the tiny red shift of absorption coefficient takes place due to the Si vacancy.
The defect geometry structure,band structure,density of states and optical properties are calculated in β-FeSi_2 system and β-FeSi_2 containing Si vacancies by density functional theory of potential plane wave method.The optimized results showed that Si vacancies result in the local lattice distortion,the narrower band gap and a new intermediate band between valence band and conduction band.The slight upward shift of Fermi surface due to Si vacancies leads β-FeSi_2 to become a p-type semiconductor.The calculations of optical properties indicate that the electronic structure of adjacent atom is changed,the static dielectric constant ε_1(0)increases,the highest peak of ε_2moves to a low-energy region and the tiny red shift of absorption coefficient takes place due to the Si vacancy.
引文
[1]王朋乔,谢泉,罗倩.掺杂β-FeSi2的研究进展[J].材料导报A:综述篇,2001,25:26.
[2]Christenen N E.Electronic structure ofβ-FeSi2[J].Phys Rev B,1990,42:7148.
[3]闫万珺,谢泉,张晋敏.铁硅化合物β-FeSi2带间光学跃迁的理论研究[J].半导体学报,2007,9:1385.
[4]潘志军,张澜庭,吴建生.掺杂半导体β-FeSi2电子结构及几何结构第一性原理研究[J].物理学报,2005,54:5308.
[5]闫万珺,张春红,桂放,等.应力调制下β-FeSi2电子结构及光学性质[J].光学学报,2013,33:0716001.
[6]Yan W J,Zhang C H,Zhang Z Z,et al.The optical-electrical properties of dopedβ-FeSi2[J].J Semicond,2013,34:25.
[7]张春红,闫万珺,周士芸,等.C掺杂β-FeSi2的电子结构和光学特性研究[J].原子与分子物理学报,2013,30:683.
[8]Dimitriadis C A,Werner J H,Logothetidis S,et al.Electronic properties of semiconducting FeSi2films[J].J Appl Phys,1990,68:1726.
[9]Tani J,Kido H.First-principle Study of native point defects inβ-FeSi2[J].J Alloys Comp,2003,352:153.
[10]Dusausoy Y P,Protas J,Wandji R,et al.Structure cristalline du disiliciure defer FeSi2[J].Acta Crystallog,1971,B27:1209.
[11]Segall M D.Philip Lindan J D,Probert M J.First principle simulation ideas illustrations and the CASYEP code[J].J Phys:Condens Matter,2002,14:2717.
[12]Vanderbilt D.Soft Self-consistent pseudopotentials in a generalized eigenvalue form alism[J].Phys Rev B.1990,41:7892.
[13]Fischer T H,Almlof J.General menthods for geometry and wave function optimization[J].J Phys Chem,1992,96:9768.
[14]Monkhorst H J,Pack J D.Special points for Brillouin-zone in tegration a reply[J].Phys Rev B,1997,16:1748.
[15]Lin Z,Orlov A,Lambert R M,et al.New insights into the orign visible light photocataytic activity of nitrogen-doped and oxygen-deficient anatase TiO2[J].J Phys Chem B,2005,109:20948.
[16]Zhang J H,Ding J W,Cao J X,et al.Infrared visible and ultraviolet absorption of transition mental doped ZnS crystals with spin-polarized bands[J].J Solid State Chem,2011,184:477.
[17]辛传祯,李萍,徐建萍,等.ZnS:Er电子结构和光学性质的第一性原理计算[J].光电子·激光,2012,13:1915.
[18]Shan W,Walukiewicz W,Ager III J W.Band anticrossing in GaInNAS alloys[J].Phys Rev Lett,1999,86:1224.
[2]Christenen N E.Electronic structure ofβ-FeSi2[J].Phys Rev B,1990,42:7148.
[3]闫万珺,谢泉,张晋敏.铁硅化合物β-FeSi2带间光学跃迁的理论研究[J].半导体学报,2007,9:1385.
[4]潘志军,张澜庭,吴建生.掺杂半导体β-FeSi2电子结构及几何结构第一性原理研究[J].物理学报,2005,54:5308.
[5]闫万珺,张春红,桂放,等.应力调制下β-FeSi2电子结构及光学性质[J].光学学报,2013,33:0716001.
[6]Yan W J,Zhang C H,Zhang Z Z,et al.The optical-electrical properties of dopedβ-FeSi2[J].J Semicond,2013,34:25.
[7]张春红,闫万珺,周士芸,等.C掺杂β-FeSi2的电子结构和光学特性研究[J].原子与分子物理学报,2013,30:683.
[8]Dimitriadis C A,Werner J H,Logothetidis S,et al.Electronic properties of semiconducting FeSi2films[J].J Appl Phys,1990,68:1726.
[9]Tani J,Kido H.First-principle Study of native point defects inβ-FeSi2[J].J Alloys Comp,2003,352:153.
[10]Dusausoy Y P,Protas J,Wandji R,et al.Structure cristalline du disiliciure defer FeSi2[J].Acta Crystallog,1971,B27:1209.
[11]Segall M D.Philip Lindan J D,Probert M J.First principle simulation ideas illustrations and the CASYEP code[J].J Phys:Condens Matter,2002,14:2717.
[12]Vanderbilt D.Soft Self-consistent pseudopotentials in a generalized eigenvalue form alism[J].Phys Rev B.1990,41:7892.
[13]Fischer T H,Almlof J.General menthods for geometry and wave function optimization[J].J Phys Chem,1992,96:9768.
[14]Monkhorst H J,Pack J D.Special points for Brillouin-zone in tegration a reply[J].Phys Rev B,1997,16:1748.
[15]Lin Z,Orlov A,Lambert R M,et al.New insights into the orign visible light photocataytic activity of nitrogen-doped and oxygen-deficient anatase TiO2[J].J Phys Chem B,2005,109:20948.
[16]Zhang J H,Ding J W,Cao J X,et al.Infrared visible and ultraviolet absorption of transition mental doped ZnS crystals with spin-polarized bands[J].J Solid State Chem,2011,184:477.
[17]辛传祯,李萍,徐建萍,等.ZnS:Er电子结构和光学性质的第一性原理计算[J].光电子·激光,2012,13:1915.
[18]Shan W,Walukiewicz W,Ager III J W.Band anticrossing in GaInNAS alloys[J].Phys Rev Lett,1999,86:1224.