Theory study of rare earth (Ce, Pr) doped GaN in electronic structrue and optical property

Li Qian-Qian; Hao Qiu-Yan; Li Ying; Liu Guo-Dong

doi:10.7498/aps.62.017103

Abstract

Using the pseudopotential plane-wave method within the density functional theory as implemented in the Vienna ab-initio simulation package, we investigate the crystal parameters, electronic structures and optical properties of rare earth Ce and Pr doped GaN. The local spin density approximation with Hubbard-U corrections method is used to treat the correlation effect of strongly localized rare-earth 4f electron states. The results show that the crystal parameters increase after doping Ce and Pr in GaN. The Ce impurity introduces defect level in the gap while for Pr the level lies near the valence band maximum, and the defect levels are contributed by Ce and Pr 4f electron states. In addition, the dopings of Ce and Pr give rise to spin polarization and magnetic-order. For GaN:Ce, there appear two new peaks, one is in the low energy region of imaginary dielectric function and the other is in the low energy region of absorption coefficient. These new peaks are probably related to the defect level in the gap. For GaN:Pr, red shifts of the dielectric peak and absorption edge duo to bandgap narrowing are observed.

Keywords:

Authors and contacts

1.
School of Material Science and Engineering, Hebei University of Technology, Tianjin 300130, China
Funds: Project supported by the Nature Science Foundation of Hebei Province, China (Grant No. A2010000013), the Nature Science Foundation of Tianjin City, China (Grant No. 10JCYBJC03000), and the National Natural Science Foundation of China (Grant No. 50901027).

References

[1]	Morkoc H 1994 J. Appl. Phys. 76 1363
[2]	Davies S, Huang T S, Gass M H, Papworth A J, Joyce T B, Chalker P R 2004 Appl. Phys. Lett. 84 2556
[3]	Wang T X, Li Y, Liu Y M 2011 Phys. Stat. Sol. B 248 1671
[4]	Kang B S, Kim S, Ren F, Johnson J W, Therrien R J, Rajagopal P, Roberts J C, Piner E L, Linthicum K J, Chu S N G, Baik K, Gila B P, Abernathy C R, Pearton S J 2004 Appl. Phys. Lett. 85 2962
[5]	Dridi Z, Lazreg A, Rozale H, Bouhafs B 2010 Comp. Mater. Sci. 48 743
[6]	Jones R 2006 Opt. Mater. 28 718
[7]	Sanna S, Schmidt W G, Frauenheim T, Gerstmann U 2009 Phys. Rev. B 80 104120
[8]	Chen S, Dierre B, Lee W, Sekiguchi T, Tomita S, Kudo H, Akimoto K 2010 Appl. Phys. Lett. 96 181901
[9]	Jiang L J, Wang X L, Xiao H L, Wang Z G, Yang C B, Zhang M L 2011 Appl. Phys. A 104 429
[10]	Steckl A J, Heikenfeld J C, Lee D S, Garter M J, Baker C C, Wang Y Q, Jones R 2002 Select. Top. Quantum Electron. 8 749
[11]	Favennec P N, L'Haridon H, Salvi M, Moutonnet D, Le Guillou Y 1989 Electron. Lett. 25 718
[12]	Aldabergenova S B, Osvet A, Frank G, Strunk H P, Taylor P C, Andreev A A 2002 J. Non-Cryst. Solids 299-302 709
[13]	Lorenz K, Alves E, Wahl U, Monteir T, Dalmasso S, Martin R W, O'Donnell K P, Vianden R 2003 Mater. Sci. Eng. B 105 97
[14]	Birkhahn R, Garter M, Steckl A J 1999 Appl. Phys. Lett. 74 2161
[15]	Sanna S, Hourahine B, Frauenheim Th, Gerstmann U 2008 Phys. Stat. Sol. C 5 2358
[16]	Svane A, Christensen N E, Petit L, Szotek Z, Temmerman W M 2006 Phys. Rev. B 74 165204
[17]	Filhol J S, Jones R, Shaw M J, Briddon P R 2004 Appl. Phys. Lett. 84 2841
[18]	Davies R, Abernathy C R, Pearton S J, Norton D P, Ivill M P, Ren F 2009 Chem. Eng. Commun. 196 1030
[19]	Larson P, Lambrecht W R L 2007 Phys. Rev. B 75 045114
[20]	Gao G Y, Yao K L, Liu Z L, Li Y L, Li Y C, Liu Q M 2006 Solid State Commun. 138 494
[21]	Xiong Z, Luo L, Peng J, Liu G 2009 J. Phys. Chem. Solids 70 1223
[22]	Xing H Y, Fan G H, Zhang Y, Zhao D G 2009 Acta Phys. Sin. 58 450 (in Chinese) [邢海英, 范广涵, 章勇, 赵德刚 2009 58 450]
[23]	Sun J, Wang H T, He J L, TianY J 2005 Phys. Rev. B 71 125132
[24]	Ding S F, Fan G H, Li S T, Xiao B 2007 Acta Phys. Sin. 56 4062 (in Chinese) [丁少锋, 范广涵, 李述体, 肖冰2007 56 4062]
[25]	Yang Y T, Wu J, Cai Y R, Ding R X, Song J X, Shi L C 2008 Acta Phys. Sin. (in Chinese) 57 7151 [杨银堂, 武军, 蔡玉荣, 丁瑞雪, 宋久旭, 石立春 2008 57 7151]
[26]	Majid A, Iqbal J, Ali A 2011 J. Supercond. Nov. Magn. 24 585
[27]	Majid A, Ali A 2009 J. Phys. D: Appl. Phys. 42 045412
[28]	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]
[29]	Sheng X C 2003 The Spectrum and Optical Property of Semiconductor (Beijing: Science Press) p76 (in Chinese) [沈学基 2003 半导体光谱和光学性质(第2版) (北京:科学出版社)第76页]
[30]	Zhang S, Shi J, Zhang M, Yang M, Li J 2011 J. Phys. D: Appl. Phys. 44 495304

Cited By

[1]	Morkoc H 1994 J. Appl. Phys. 76 1363
[2]	Davies S, Huang T S, Gass M H, Papworth A J, Joyce T B, Chalker P R 2004 Appl. Phys. Lett. 84 2556
[3]	Wang T X, Li Y, Liu Y M 2011 Phys. Stat. Sol. B 248 1671
[4]	Kang B S, Kim S, Ren F, Johnson J W, Therrien R J, Rajagopal P, Roberts J C, Piner E L, Linthicum K J, Chu S N G, Baik K, Gila B P, Abernathy C R, Pearton S J 2004 Appl. Phys. Lett. 85 2962
[5]	Dridi Z, Lazreg A, Rozale H, Bouhafs B 2010 Comp. Mater. Sci. 48 743
[6]	Jones R 2006 Opt. Mater. 28 718
[7]	Sanna S, Schmidt W G, Frauenheim T, Gerstmann U 2009 Phys. Rev. B 80 104120
[8]	Chen S, Dierre B, Lee W, Sekiguchi T, Tomita S, Kudo H, Akimoto K 2010 Appl. Phys. Lett. 96 181901
[9]	Jiang L J, Wang X L, Xiao H L, Wang Z G, Yang C B, Zhang M L 2011 Appl. Phys. A 104 429
[10]	Steckl A J, Heikenfeld J C, Lee D S, Garter M J, Baker C C, Wang Y Q, Jones R 2002 Select. Top. Quantum Electron. 8 749
[11]	Favennec P N, L'Haridon H, Salvi M, Moutonnet D, Le Guillou Y 1989 Electron. Lett. 25 718
[12]	Aldabergenova S B, Osvet A, Frank G, Strunk H P, Taylor P C, Andreev A A 2002 J. Non-Cryst. Solids 299-302 709
[13]	Lorenz K, Alves E, Wahl U, Monteir T, Dalmasso S, Martin R W, O'Donnell K P, Vianden R 2003 Mater. Sci. Eng. B 105 97
[14]	Birkhahn R, Garter M, Steckl A J 1999 Appl. Phys. Lett. 74 2161
[15]	Sanna S, Hourahine B, Frauenheim Th, Gerstmann U 2008 Phys. Stat. Sol. C 5 2358
[16]	Svane A, Christensen N E, Petit L, Szotek Z, Temmerman W M 2006 Phys. Rev. B 74 165204
[17]	Filhol J S, Jones R, Shaw M J, Briddon P R 2004 Appl. Phys. Lett. 84 2841
[18]	Davies R, Abernathy C R, Pearton S J, Norton D P, Ivill M P, Ren F 2009 Chem. Eng. Commun. 196 1030
[19]	Larson P, Lambrecht W R L 2007 Phys. Rev. B 75 045114
[20]	Gao G Y, Yao K L, Liu Z L, Li Y L, Li Y C, Liu Q M 2006 Solid State Commun. 138 494
[21]	Xiong Z, Luo L, Peng J, Liu G 2009 J. Phys. Chem. Solids 70 1223
[22]	Xing H Y, Fan G H, Zhang Y, Zhao D G 2009 Acta Phys. Sin. 58 450 (in Chinese) [邢海英, 范广涵, 章勇, 赵德刚 2009 58 450]
[23]	Sun J, Wang H T, He J L, TianY J 2005 Phys. Rev. B 71 125132
[24]	Ding S F, Fan G H, Li S T, Xiao B 2007 Acta Phys. Sin. 56 4062 (in Chinese) [丁少锋, 范广涵, 李述体, 肖冰2007 56 4062]
[25]	Yang Y T, Wu J, Cai Y R, Ding R X, Song J X, Shi L C 2008 Acta Phys. Sin. (in Chinese) 57 7151 [杨银堂, 武军, 蔡玉荣, 丁瑞雪, 宋久旭, 石立春 2008 57 7151]
[26]	Majid A, Iqbal J, Ali A 2011 J. Supercond. Nov. Magn. 24 585
[27]	Majid A, Ali A 2009 J. Phys. D: Appl. Phys. 42 045412
[28]	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]
[29]	Sheng X C 2003 The Spectrum and Optical Property of Semiconductor (Beijing: Science Press) p76 (in Chinese) [沈学基 2003 半导体光谱和光学性质(第2版) (北京:科学出版社)第76页]
[30]	Zhang S, Shi J, Zhang M, Yang M, Li J 2011 J. Phys. D: Appl. Phys. 44 495304

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Vol. 62, Issue 1 - 2013-01-05

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