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

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

Abstract

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.

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

Received: 17 September 2018
Revised: 01 November 2018
Accepted manuscript online:

PACS:	63.20.dk	(First-principles theory)
	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))

Fund:

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).

Corresponding Authors: Shu-wen Zheng
E-mail: LED@scnu.edu.cn

Cite this article:

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 2019 Chin. Phys. B 28 016301

[1]	Orita M, Ohta H, Hirano M and Hosono H 2000 Appl. Phys. Lett. 77 4166
[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
[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
[5]	Ohira S, Suzuki N, Arai N, Tanaka M, Sugawara T, Nakajima K and Shishido T 2008 Thin Solid Films 516 5763
[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
[7]	Takakura K, Koga D, Ohyama H, Rafi J M, Kayamoto Y, Shibuya M, Yamamoto H and Vanhellemont J 2009 Physica B 404 4854
[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
[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
[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
[12]	Zhang Y J, Yan J L, Zhao G and Xie W F 2010 Physica B 405 3899
[13]	Zheng S W, Fan G H, He M and Zhang T 2014 Chin. Phys. B 23 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
[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
[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
[18]	Ovsyannikov S V and Dubrovinsky L S 2011 Int. J. High Press. Res. 31 23
[19]	He H Y, Orlando R, Blanco M A, Pandey R, Amzallag E, Baraille I and Rérat M 2006 Phys. Rev. B 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
[21]	Pallister P J, Moudrakovski I L, Enright G D and Ripmeester J A 2013 CrystEngComm 15 8808
[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
[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
[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
[27]	Villora E G, Shimamura K, Yoshikawa Y, Ujiie T and Aoki K 2008 Appl. Phys. Lett. 92 202120
[28]	Bernd G P, Michel C, Steven G L and Marvin L C 1997 J. Comput. Phys. 131 233
[29]	Giacovazzo C, Monaco H L, Viterbo D, Scordari F, Gilli G, Zanotti G and Catti M 1993 Acta Crystallogr. 49 373
[30]	Yang K, Dai Y and Huang B 2008 Chem. Phys. Lett. 456 71
[31]	Onuma T, Fujioka S, Yamaguchi T, Higashiwaki M, Sasaki K, Masui T, Honda T 2013 Appl. Phys. Lett. 103 041910
[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
[33]	Sasaki K, Higashiwaki M, Kuramata A, Masui T and Yamakoshi S 2013 Appl. Phys. Express 6 086502
[34]	Sarkar A, Ghosh S, Chandhuri S and Pal A K 1991 Thin Solid Films 204 255
[35]	Reynolds D C, Look D C and Jogai B 2000 J. Appl. Phys. 88 5760
[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
[38]	Guo S, Hou Q, Zhao C and Zhang Y 2014 Chem. Phys. Lett. 614 15
[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

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

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