Electronic structures and optical properties of Si- and Sn-doped β-Ga2O3: A GGA+U study

doi:10.1088/1674-1056/28/1/016301

中国物理B ›› 2019, Vol. 28 ›› Issue (1): 16301-016301.doi: 10.1088/1674-1056/28/1/016301

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Electronic structures and optical properties of Si- and Sn-doped β-Ga₂O₃: A GGA+U study

Jun-Ning Dang(党俊宁), Shu-wen Zheng(郑树文), Lang Chen(陈浪), Tao Zheng(郑涛)

Institute of Opto-electronic Materials and Technology, South China Normal University, Guangzhou 510631, China

收稿日期:2018-09-17 修回日期:2018-11-01 出版日期:2019-01-05 发布日期:2019-01-05
通讯作者: Shu-wen Zheng E-mail:LED@scnu.edu.cn
基金资助:
Project supported by the Science and Technology Program of Guangdong Province, China (Grant No. 2015B010112002) and the Science and Technology Project of Guangzhou City, China (Grant No. 201607010250).

Electronic structures and optical properties of Si- and Sn-doped β-Ga₂O₃: A GGA+U study

Jun-Ning Dang(党俊宁), Shu-wen Zheng(郑树文), Lang Chen(陈浪), Tao Zheng(郑涛)

Institute of Opto-electronic Materials and Technology, South China Normal University, Guangzhou 510631, China

Received:2018-09-17 Revised:2018-11-01 Online:2019-01-05 Published:2019-01-05
Contact: Shu-wen Zheng E-mail:LED@scnu.edu.cn
Supported by:
Project supported by the Science and Technology Program of Guangdong Province, China (Grant No. 2015B010112002) and the Science and Technology Project of Guangzhou City, China (Grant No. 201607010250).

摘要/Abstract

摘要：

The electronic structures and optical properties of β-Ga₂O₃ and Si- and Sn-doped β-Ga₂O₃ are studied using the GGA+U method based on density functional theory. The calculated bandgap and Ga 3d-state peak of β-Ga₂O₃ are in good agreement with experimental results. Si- and Sn-doped β-Ga₂O₃ tend to form under O-poor conditions, and the formation energy of Si-doped β-Ga₂O₃ is larger than that of Sn-doped β-Ga₂O₃ because of the large bond length variation between Ga-O and Si-O. Si- and Sn-doped β-Ga₂O₃ have wider optical gaps than β-Ga₂O₃, due to the Burstein-Moss effect and the bandgap renormalization effect. Si-doped β-Ga₂O₃ shows better electron conductivity and a higher optical absorption edge than Sn-doped β-Ga₂O₃, so Si is more suitable as a dopant of n-type β-Ga₂O₃, which can be applied in deep-UV photoelectric devices.

关键词: density functional theory, GGA+U method, Si-doped β-Ga₂O₃, Sn-doped β-Ga₂O₃, electronic structure, optical property

Abstract:

Key words: density functional theory, GGA+U method, Si-doped β-Ga₂O₃, Sn-doped β-Ga₂O₃, electronic structure, optical property

中图分类号: (First-principles theory)

63.20.dk

73.20.At (Surface states, band structure, electron density of states) 74.20.Pq (Electronic structure calculations) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

党俊宁, 郑树文, 陈浪, 郑涛. Electronic structures and optical properties of Si- and Sn-doped β-Ga₂O₃: A GGA+U study[J]. 中国物理B, 2019, 28(1): 16301-016301.

Jun-Ning Dang(党俊宁), Shu-wen Zheng(郑树文), Lang Chen(陈浪), Tao Zheng(郑涛). Electronic structures and optical properties of Si- and Sn-doped β-Ga₂O₃: A GGA+U study[J]. Chin. Phys. B, 2019, 28(1): 16301-016301.

参考文献 40

[1]	Orita M, Ohta H, Hirano M and Hosono H 2000 Appl. Phys. Lett. 77 4166 doi: 10.1063/1.1330559
[2]	Chen K Y C, Hsu C, Yu H C, Peng Y M, Yang C C and Su Y K 2018 IEEE Trans. Electron. Devices 65 1817 doi: 10.1109/TED.2018.2817637
[3]	Oshima T, Okuno T and Fujita S 2014 Jpn. Appl. Phys. 46 7217
[4]	Gaddy B E, Bryan Z, Bryan I, Xie J, Dalmau R, Moody B, Kumagai Y, Nagashima T, Kubota Y and Kinoshita T 2014 Appl. Phys. Lett. 104 202106 doi: 10.1063/1.4878657
[5]	Ohira S, Suzuki N, Arai N, Tanaka M, Sugawara T, Nakajima K and Shishido T 2008 Thin Solid Films 516 5763 doi: 10.1016/j.tsf.2007.10.083
[6]	Zhang F B, Arita M, Wang X, Chen Z W, Saito K, Tanaka T, Nishio M, Motooka T and Guo Q X 2016 Appl. Phys. Lett. 109 102105 doi: 10.1063/1.4962463
[7]	Takakura K, Koga D, Ohyama H, Rafi J M, Kayamoto Y, Shibuya M, Yamamoto H and Vanhellemont J 2009 Physica B 404 4854 doi: 10.1016/j.physb.2009.08.167
[8]	Leedy K D, Chabak K D, Vasilyev V, Look D C, Boeckl J J, Brown J L, Tetlak S E, Green A J, Moser N A, Crespo A, Thomson D B, Fitch R C, McCandless J P and Jessen G H 2017 Appl. Phys. Lett. 111 012103 doi: 10.1063/1.4991363
[9]	Baldini M, Albrecht M, Fiedler A, Irmscher K, Schewski R and Wagner G 2017 ECS J. Solid State Sci. Technol. 6 Q3040
[10]	Varley J B, Weber J R, Janotti A and Van de Walle C G 2010 Appl. Phys. Lett. 97 142106 doi: 10.1063/1.3499306
[11]	Siah S C, Brandt R E, Lim K, Schelhas L T, Jaramillo R, Heinemann M D, Chua D, Wright J, Perkins J D, Segre C U, Gordon R G, Toney M F and Buonassisi T 2015 Appl. Phys. Lett. 107 252103 doi: 10.1063/1.4938123
[12]	Zhang Y J, Yan J L, Zhao G and Xie W F 2010 Physica B 405 3899 doi: 10.1016/j.physb.2010.06.024
[13]	Zheng S W, Fan G H, He M and Zhang T 2014 Chin. Phys. B 23 066301 doi: 10.1088/1674-1056/23/6/066301
[14]	Li Y, Yang C H, Wu L Y and Zhang R 2017 Mod. Phys. Lett. B 31 1750172
[15]	Dong L P, Jia R X, Xin B, Peng B and Zhang Y M 2017 Sci. Rep. 7 40160 doi: 10.1038/srep40160
[16]	Janowitz C, Scherer V, Mohamed M, Krapf A, Dwelk H, Manzke R, Galazka Z, Uecker R, Irmscher K, Fornari R, Michling M, Schmeisser D, Weber J R, Varley J B and Van de Walle C G 2011 New J. Phys. 13 085014 doi: 10.1088/1367-2630/13/8/085014
[17]	Wei W, Qin Z X, Fan S F, Li Z W, Shi K, Zhu Q S and Zhang G Y 2012 Nanoscale Res. Lett. 7 1 doi: 10.1186/1556-276X-7-1
[18]	Ovsyannikov S V and Dubrovinsky L S 2011 Int. J. High Press. Res. 31 23 doi: 10.1080/08957959.2010.520108
[19]	He H Y, Orlando R, Blanco M A, Pandey R, Amzallag E, Baraille I and Rérat M 2006 Phys. Rev. B 74 195123 doi: 10.1103/PhysRevB.74.195123
[20]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens. Matter 14 2717 doi: 10.1088/0953-8984/14/11/301
[21]	Pallister P J, Moudrakovski I L, Enright G D and Ripmeester J A 2013 CrystEngComm 15 8808 doi: 10.1039/c3ce41233d
[22]	Aspera S M, Sakaue M, Wungu T D K, Alaydrus M, Linh T P T, Kasai H, Nakansishi M and Ishihara T 2012 J. Phys.: Condens. Matter 24 405504 doi: 10.1088/0953-8984/24/40/405504
[23]	Chen K, Fan G H and Zhang Y 2008 Acta Phys. Sin. 57 1054 (in Chinese)
[24]	Fischer T H and Almlof J 1992 J. Phys. Chem. 96 9768 doi: 10.1021/j100203a036
[25]	Yoshioka S, Hayashi H, Kuwabara A, Oba F and Matsunaga K 2007 J. Phys.: Condens. Matter 19 1 346211
[26]	Kang B K, Mang S R, Go D H and Yoon D H 2013 Mater. Lett. 111 67 doi: 10.1016/j.matlet.2013.08.063
[27]	Villora E G, Shimamura K, Yoshikawa Y, Ujiie T and Aoki K 2008 Appl. Phys. Lett. 92 202120 doi: 10.1063/1.2919728
[28]	Bernd G P, Michel C, Steven G L and Marvin L C 1997 J. Comput. Phys. 131 233 doi: 10.1006/jcph.1996.5612
[29]	Giacovazzo C, Monaco H L, Viterbo D, Scordari F, Gilli G, Zanotti G and Catti M 1993 Acta Crystallogr. 49 373 doi: 10.1107/S0108767392012285
[30]	Yang K, Dai Y and Huang B 2008 Chem. Phys. Lett. 456 71 doi: 10.1016/j.cplett.2008.03.018
[31]	Onuma T, Fujioka S, Yamaguchi T, Higashiwaki M, Sasaki K, Masui T, Honda T 2013 Appl. Phys. Lett. 103 041910 doi: 10.1063/1.4816759
[32]	Mohamed M, Janowitz C, Unger I, Manzke R, Galazka Z, Uecker R, Fornari R, Weber J R, Varley J B and Van de Walle C G 2010 Appl. Phys. Lett. 97 081906 doi: 10.1063/1.3481364
[33]	Sasaki K, Higashiwaki M, Kuramata A, Masui T and Yamakoshi S 2013 Appl. Phys. Express 6 086502 doi: 10.7567/APEX.6.086502
[34]	Sarkar A, Ghosh S, Chandhuri S and Pal A K 1991 Thin Solid Films 204 255 doi: 10.1016/0040-6090(91)90067-8
[35]	Reynolds D C, Look D C and Jogai B 2000 J. Appl. Phys. 88 5760 doi: 10.1063/1.1320026
[36]	Zheng S W, Fan G H, Zhang T, Pi H and Xu K F 2014 Acta Phys. Sin. 63 087101
[37]	Hou Q Y, Li J J, Ying C, Zhao C W, Zhao E J and Zhang Y 2013 Chin. Phys. B 22 077103 doi: 10.1088/1674-1056/22/7/077103
[38]	Guo S, Hou Q, Zhao C and Zhang Y 2014 Chem. Phys. Lett. 614 15 doi: 10.1016/j.cplett.2014.09.005
[39]	Rafique S, Han L and Zhao H P 2015 Phys. Status Solidi (a) 213 1002
[40]	Zhang F, Saito K, Tanaka T, Nishio, M and Guo Q 2014 Solid State Commun. 186 28 doi: 10.1016/j.ssc.2014.01.024

Electronic structures and optical properties of Si- and Sn-doped β-Ga₂O₃: A GGA+U study

Electronic structures and optical properties of Si- and Sn-doped β-Ga₂O₃: A GGA+U study

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