Electronic structure and optical properties of Al and Mg co-doped GaN

doi:10.1088/1674-1056/22/11/117103

Abstract The electronic structure and optical properties of Al and Mg co-doped GaN are calculated from first principles using density function theory with the plane-wave ultrasoft pseudopotential method. The results show that the optimal form of p-type GaN is obtained with an appropriate Al:Mg co-doping ratio rather than with only Mg doping. Al doping weakens the interaction between Ga and N, resulting in the Ga 4s states moving to a high energy region and the system band gap widening. The optical properties of the co-doped system are calculated and compared with those of undoped GaN. The dielectric function of the co-doped system is anisotropic in the low energy region. The static refractive index and reflectivity increase, and absorption coefficient decreases. This provides the theoretical foundation for the design and application of Al–Mg co-doped GaN photoelectric materials.

Keywords: GaN first-principles electronic structure optical properties

Received: 04 March 2013
Revised: 22 April 2013
Accepted manuscript online:

PACS:	71.55.Eq	(III-V semiconductors)
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 61171042), the Natural Science Foundation of Shandong Province, China (Grant No. ZR2010FL018), and the Doctoral Foundation of Binzhou University, China (Grant No.2012Y01).

Corresponding Authors: Du Yu-Jie
E-mail: duyujie442@163.com

Cite this article:

Ji Yan-Jun (纪延俊), Du Yu-Jie (杜玉杰), Wang Mei-Shan (王美山) Electronic structure and optical properties of Al and Mg co-doped GaN 2013 Chin. Phys. B 22 117103

[1]	Zhao H P, Liu G Y and Tansu N 2010 Appl. Phys. Lett. 97 131114
[2]	Chow W W 2011 Opt. Express 19 21818
[3]	Farrell R M, Hsu P S, Haeger D A, Fujito K, DenBaars S P, Speck J S and Nakamura S 2010 Appl. Phys. Lett. 96 231113
[4]	Zhang J, Zhao H P and Tansu N 2011 Appl. Phys. Lett. 98 171111
[5]	Wang X H, Chang B K, Du Y J and Qiao J L 2011 Appl. Phys. Lett. 99 042102
[6]	Wang X H, Chang B K, Ren L and Gao P 2011 Appl. Phys. Lett. 98 082109
[7]	Li Y H, Pan H H and Xu P S 2005 Acta Phys. Sin. 54 317 (in Chinese)
[8]	Bar-Ilan A H, Zamir S, Katz O, Meyler B and Salzman J 2001 Mater. Sci. Eng. A 302 14
[9]	Zhang X F, Wang L, Liu J, Wei L and Xu J 2013 Chin. Phys. B 22 017202
[10]	Du Y J, Chang B K, Fu X Q, Wang X H and Wang M S 2012 Optik 123 2208
[11]	Akasaki I, Amano H, Koide Y, Hiramatsu K and Sawaki N 1989 J. Cryst. Growth 98 209
[12]	Vennégu`es P, Leroux M, Dalmasso S, Benaissa M, Mierry P D, Lorenzini P, Damilano B, Beaumont B, Massies J and Gibart P 2003 Phys. Rev. B 68 235214
[13]	Takeshi I, Shigeru Y, Yoshifumi I and TeruakiM2005 J. Cryst. Growth 274 1
[14]	Glaser E R, Murthy M, Freitas J A, Storm D F, Zhou L and Smith D J 2007 Physica B 401 327
[15]	Pezzagna S, Vennégu`es P, Grandjean N and Massies J 2004 J. Cryst. Growth 269 249
[16]	Du Y J, Chang B K, Zhang J J, Wang X H, Li B and Wang M S 2011 Optoelectron. Adv. Mat. 5 1050
[17]	As D J, Frey T and Bartels M 2001 J. Cryst. Growth 230 421
[18]	Jang S H, Lee S S, Lee O Y and Lee C R 2003 J. Cryst. Growth 255 220
[19]	Li Z Y 2010 The Electronic Structure and Optical Properties of Doped GaN (M.S. Thesis) (Qufu: Qufu Normal University) (in Chinese)
[20]	Lee S N, Son J K, Sakong T, Lee W, Paek H, Yoon E, Kim J, Cho Y H, Nam O and Park Y 2004 J. Cryst. Growth 272 455
[21]	Lei T, Moustakas T D, Graham R J, He Y and Berkowitz S J 1992 J. Appl. Phys. 71 4933
[22]	Perdew P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[23]	Laasonen K, Pasquarello A, Car R, Lee C and Vanderbilt D 1993 Phys. Rev. B 47 10142
[24]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[25]	Rosa A L and Neugebauer J 2006 Phys. Rev. B 73 205346
[26]	Xing H Y, Fan G H, Zhou T M and Li S T 2008 Acta Phys.-Chim. Sin. 24 1432 (in Chinese)
[27]	Xing H Y, Fan G H, Zhang Y and Zhao D G 2009 Acta Phys. Sin. 58 450 (in Chinese)
[28]	Cheng B W, Yao F, Xue C L, Zhang J G, Li Cb, Mao R W, Zuo Y H, Luo L P and Wang Q M 2005 J. Semicond. 26 39 (in Chinese)
[29]	Tetsuya Y and Hiroshi K Y 1998 J. Cryst. Growth 189 532
[30]	Gao C X, Yu F C, Choi A R, Kim D J, Kim C G, Kim C S, Kim H J and Ihm Y E 2006 J. Cryst. Growth 291 60
[31]	Bhattacharyya A, Moustakas T D, Zhou L, Smith D J and HugW2009 Appl. Phys. Lett. 94 181907
[32]	Liu N Y, Liu L, Wang L, Yang W, Li D, Li L, Cao W Y, Lu C M, Wan C H, Chen W H and Hu X D 2012 Chin. Phys. B 21 117304

[1]	First-principles study of the bandgap renormalization and optical property of β-LiGaO₂ Dangqi Fang(方党旗). Chin. Phys. B, 2023, 32(4): 047101.
[2]	Effects of phonon bandgap on phonon-phonon scattering in ultrahigh thermal conductivity θ-phase TaN Chao Wu(吴超), Chenhan Liu(刘晨晗). Chin. Phys. B, 2023, 32(4): 046502.
[3]	Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Chin. Phys. B, 2023, 32(4): 047102.
[4]	Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal Wenyu Xiang(相文雨), Yaping Wang(王亚萍), Weixiao Ji(纪维霄), Wenjie Hou(侯文杰),Shengshi Li(李胜世), and Peiji Wang(王培吉). Chin. Phys. B, 2023, 32(3): 037103.
[5]	High-temperature ferromagnetism and strong π-conjugation feature in two-dimensional manganese tetranitride Ming Yan(闫明), Zhi-Yuan Xie(谢志远), and Miao Gao(高淼). Chin. Phys. B, 2023, 32(3): 037104.
[6]	Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations Xiaoya Zhang(张晓雅), Yingjie Cheng(程莹洁), Chunyu Zhao(赵春宇), Jingwan Gao(高敬莞), Dongxiao Kan(阚东晓), Yizhan Wang(王义展), Duo Qi(齐舵), and Yingjin Wei(魏英进). Chin. Phys. B, 2023, 32(3): 036803.
[7]	Low-resistance ohmic contacts on InAlN/GaN heterostructures with MOCVD-regrown n⁺-InGaN and mask-free regrowth process Jingshu Guo(郭静姝), Jiejie Zhu(祝杰杰), Siyu Liu(刘思雨), Jielong Liu(刘捷龙), Jiahao Xu(徐佳豪), Weiwei Chen(陈伟伟), Yuwei Zhou(周雨威), Xu Zhao(赵旭), Minhan Mi(宓珉瀚), Mei Yang(杨眉), Xiaohua Ma(马晓华), and Yue Hao(郝跃). Chin. Phys. B, 2023, 32(3): 037303.
[8]	Single-layer intrinsic 2H-phase LuX₂ (X = Cl, Br, I) with large valley polarization and anomalous valley Hall effect Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), Yuan-Shuo Liu(刘元硕), Shuai Fu(傅帅),Xiao-Ning Cui(崔晓宁), Yi-Hao Wang(王易昊), and Chang-Wen Zhang(张昌文). Chin. Phys. B, 2023, 32(3): 037306.
[9]	Li₂NiSe₂: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Chin. Phys. B, 2023, 32(3): 037501.
[10]	Reverse gate leakage mechanism of AlGaN/GaN HEMTs with Au-free gate Xin Jiang(蒋鑫), Chen-Hao Li(李晨浩), Shuo-Xiong Yang(羊硕雄), Jia-Hao Liang(梁家豪), Long-Kun Lai(来龙坤), Qing-Yang Dong(董青杨), Wei Huang(黄威),Xin-Yu Liu(刘新宇), and Wei-Jun Luo(罗卫军). Chin. Phys. B, 2023, 32(3): 037201.
[11]	Influence of the lattice parameter of the AlN buffer layer on the stress state of GaN film grown on (111) Si Zhen-Zhuo Zhang(张臻琢), Jing Yang(杨静), De-Gang Zhao(赵德刚), Feng Liang(梁锋), Ping Chen(陈平), and Zong-Shun Liu(刘宗顺). Chin. Phys. B, 2023, 32(2): 028101.
[12]	Achieving highly-efficient H₂S gas sensor by flower-like SnO₂-SnO/porous GaN heterojunction Zeng Liu(刘增), Ling Du(都灵), Shao-Hui Zhang(张少辉), Ang Bian(边昂), Jun-Peng Fang(方君鹏), Chen-Yang Xing(邢晨阳), Shan Li(李山), Jin-Cheng Tang(汤谨诚), Yu-Feng Guo(郭宇锋), and Wei-Hua Tang(唐为华). Chin. Phys. B, 2023, 32(2): 020701.
[13]	First-principles prediction of quantum anomalous Hall effect in two-dimensional Co₂Te lattice Yuan-Shuo Liu(刘元硕), Hao Sun(孙浩), Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), and Chang-Wen Zhang(张昌文). Chin. Phys. B, 2023, 32(2): 027101.
[14]	Demonstration and modeling of unipolar-carrier-conduction GaN Schottky-pn junction diode with low turn-on voltage Lijian Guo(郭力健), Weizong Xu(徐尉宗), Qi Wei(位祺), Xinghua Liu(刘兴华), Tianyi Li(李天义), Dong Zhou(周东), Fangfang Ren(任芳芳), Dunjun Chen(陈敦军), Rong Zhang(张荣), Youdou Zheng(郑有炓), and Hai Lu(陆海). Chin. Phys. B, 2023, 32(2): 027302.
[15]	Optical and electrical properties of BaSnO₃ and In₂O₃ mixed transparent conductive films deposited by filtered cathodic vacuum arc technique at room temperature Jian-Ke Yao(姚建可) and Wen-Sen Zhong(钟文森). Chin. Phys. B, 2023, 32(1): 018101.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Electronic structure and optical properties of Al and Mg co-doped GaN

Cite this article:

Online attention