掺Ga对ZnO电子态密度和光学性质的影响

刘建军

doi:10.7498/aps.59.6466

摘要

采用密度泛函理论下的第一性原理平面波赝势方法,研究了掺Ga对纤锌矿ZnO电子态密度和光学性质的影响.从晶体配位场理论分析了掺Ga前后ZnO的成键情况及态密度的变化.计算得到掺Ga后电子浓度为2.42×1021 cm-3,ZnO的载流子浓度提高了104倍.比较分析掺Ga前后ZnO的介电函数、复折射率、吸收光谱和反射光谱可得,ZnO光吸收边向高能端移动,光学带隙增大.在可见光区,ZnO光吸收系数与反射率减小,光透过率显著提高,使ZnO:Ga成为

关键词:

Abstract

The electronic structures and optical properties of pure and Ga-doped wurtzite ZnO are studied by using first-principles plane wave pseudopotential method based on the density functional theory. The bonding of ZnO and changes in density of states are analyzed using of the crystal ligand field theory. Electron concentration is 2.42×1021 cm-3 by calculation, and carrier concentration of ZnO is raised 104 fold by doping Ga. Analysis of dielectric function, refractive index, absorption spectrum and reflectance spectrum of pure and Ga-doped ZnO shows that the optical absorption edge moving to high energy leads optical gap to broaden. In the visible light region, optical absorption coefficient and reflectivity are reduced and optical transmittance is increased significantly. Optical properties of ZnO are improved effectively by Ga doping.

Keywords:

作者及机构信息

刘建军

1.
淮北师范大学物理与电子信息学院,淮北 235000

基金项目: 国家自然科学基金青年科学基金(批准号:60806015)资助的课题.

Authors and contacts

Liu Jian-Jun

1.
Department of Physics and Electronic Information, Huaibei Normal University, Huaibei 235000, China

参考文献

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[2]	zgür ü, Alivov Y I, Liu C, Teke A, Reshchikov M A, Do an S, Avrutin V, Cho S J, Morko H 2005 J. Appl. Phys. 98 041301
[3]	Pearton S J, Norton D P, Ip K, Heoa Y W, Steinerb T 2005 Prog. Mater. Sci. 50 293
[4]	Suchea M, Christoulakis S, Moschovis K, Katsarakis N, Kiriakidis G 2006 Thin Solid Films 515 551
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[7]	Hupkes J, Rech B, Kluth O, Repmanna T, Zwaygardta B, Müllera J, Dreseb R, Wuttig M 2006 Sol. Energy. Mater. Sol. Cells 90 3054
[8]	Jeong W J, Kim S K, Park G C 2006 Thin Solid Films 506 180
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[10]	Bhosle V, Tiwari A, Narayan J 2006 J. Appl. Phys. 100 033713
[11]	Miyake A, Yamada T, Makino H, Yamamoto N, Yamamoto T 2009 Thin Solid Films 517 3130
[12]	Zhao H F, Cao Q X, Li J T 2008 Acta Phys. Sin. 57 5828 (in Chinese) [赵慧芳、曹全喜、李建涛 2008 57 5828]
[13]	Yamamoto T, Katayama Y H 2002 Physica B 302 155
[14]	Chen K, Fan G H, Zhang Y 2008 Acta Phys. Sin. 57 1054 (in Chinese) [陈琨、范广涵、章勇 2008 57 1054]
[15]	Shi L B, Li M B, Ren J Y, Wang L J, Xu C Y 2009 Chin. Phys. B 18 733
[16]	Duan M Y, Xu M, Zhou H P, Shen Y B, Chen Q Y, Ding Y C, Zhu W J 2007 Acta Phys. Sin. 56 5359 (in Chinese) [段满益、徐明、周海平、沈益斌、陈青云、丁迎春、祝文军 2007 56 5359]
[17]	Tang X, Lü H F, Ma C Y, Zhao J J, Zhang Q Y 2008 Acta Phys. Sin. 57 7806 (in Chinese) [唐鑫、吕海峰、马春雨、赵纪军、张庆瑜 2008 57 7806]
[18]	Wang Z J, Li S C, Wang L Y, Liu Z 2009 Chin. Phys. B 18 2992
[19]	Guo J Y, Zheng G, He K H, Chen J Z 2008 Acta Phys. Sin. 57 3740 (in Chinese) [郭建云、郑广、何开华、陈敬中 2008 57 3740]
[20]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2008 J. Phys. : Condens. Matter 14 2717
[21]	Aghamalyan N R, Kafadaryan E A, Hovsepyan R K, Petrosyan S I 2005 Semicond. Sci. Technol. 20 80
[22]	Look D C, Clafin B, Alivov Y I, Park S J 2004 Phys. Stat. Sol. A 201 2203
[23]	Mang A, Reimann K, Rübenacke S 1995 Solid State Commun. 94 251

施引文献

[1]	Nomura K, Ohta H, Ueda K, Kamiya T, Hirano M, Hosono H 2003 Science 300 1269
[2]	zgür ü, Alivov Y I, Liu C, Teke A, Reshchikov M A, Do an S, Avrutin V, Cho S J, Morko H 2005 J. Appl. Phys. 98 041301
[3]	Pearton S J, Norton D P, Ip K, Heoa Y W, Steinerb T 2005 Prog. Mater. Sci. 50 293
[4]	Suchea M, Christoulakis S, Moschovis K, Katsarakis N, Kiriakidis G 2006 Thin Solid Films 515 551
[5]	Water W, Chu S Y, Juang Y D, Wu S J 2002 Mater. Lett. 57 998
[6]	Michelotti F, Belardini A, Rousseau A, Ratsimihety A, Schoer G, Mueller J 2006 J. Non-Cryst Solids 352 2339
[7]	Hupkes J, Rech B, Kluth O, Repmanna T, Zwaygardta B, Müllera J, Dreseb R, Wuttig M 2006 Sol. Energy. Mater. Sol. Cells 90 3054
[8]	Jeong W J, Kim S K, Park G C 2006 Thin Solid Films 506 180
[9]	Novodvorsky O A, Gorbatenko L S, Panchenko V Y, Khramova O D, Cherebilo Y A, Wenzel C, Bartha J W, Bublik V T, Shcherbachev K D 2009 Semiconductors 43 419
[10]	Bhosle V, Tiwari A, Narayan J 2006 J. Appl. Phys. 100 033713
[11]	Miyake A, Yamada T, Makino H, Yamamoto N, Yamamoto T 2009 Thin Solid Films 517 3130
[12]	Zhao H F, Cao Q X, Li J T 2008 Acta Phys. Sin. 57 5828 (in Chinese) [赵慧芳、曹全喜、李建涛 2008 57 5828]
[13]	Yamamoto T, Katayama Y H 2002 Physica B 302 155
[14]	Chen K, Fan G H, Zhang Y 2008 Acta Phys. Sin. 57 1054 (in Chinese) [陈琨、范广涵、章勇 2008 57 1054]
[15]	Shi L B, Li M B, Ren J Y, Wang L J, Xu C Y 2009 Chin. Phys. B 18 733
[16]	Duan M Y, Xu M, Zhou H P, Shen Y B, Chen Q Y, Ding Y C, Zhu W J 2007 Acta Phys. Sin. 56 5359 (in Chinese) [段满益、徐明、周海平、沈益斌、陈青云、丁迎春、祝文军 2007 56 5359]
[17]	Tang X, Lü H F, Ma C Y, Zhao J J, Zhang Q Y 2008 Acta Phys. Sin. 57 7806 (in Chinese) [唐鑫、吕海峰、马春雨、赵纪军、张庆瑜 2008 57 7806]
[18]	Wang Z J, Li S C, Wang L Y, Liu Z 2009 Chin. Phys. B 18 2992
[19]	Guo J Y, Zheng G, He K H, Chen J Z 2008 Acta Phys. Sin. 57 3740 (in Chinese) [郭建云、郑广、何开华、陈敬中 2008 57 3740]
[20]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2008 J. Phys. : Condens. Matter 14 2717
[21]	Aghamalyan N R, Kafadaryan E A, Hovsepyan R K, Petrosyan S I 2005 Semicond. Sci. Technol. 20 80
[22]	Look D C, Clafin B, Alivov Y I, Park S J 2004 Phys. Stat. Sol. A 201 2203
[23]	Mang A, Reimann K, Rübenacke S 1995 Solid State Commun. 94 251

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