Polarization properties of wurtzite structure Zn1-xMgxO and band offset at Zn0.75Mg0.25O/ZnO interfaces: A GGA+U investigation

Wu Kong-Ping; Qi Jian; Peng Bo; Tang Kun; Ye Jian-Dong; Zhu Shun-Ming; Gu Shu-Lin

doi:10.7498/aps.64.187304

Abstract

Two-dimensional (2D) electron gas with high-mobility is found in wurtzite ZnO/Zn(Mg)O heterostructure, which probably arises from the polarization discontinuity at the ZnO/Zn(Mg)O interface, and the 2D electron gas in the heterostructure is usually also regarded as resulting from polarization-induced charge. In order to explore both the formation mechanism and the origin of the 2D electron gas in ZnMgO/ZnO heterostructure, it is necessary to study the polarization properties of Zn1-xMgxO alloy and energy band alignment of ZnO/Zn1-xMgxO super-lattice. In this paper, we study the polarization properties of Zn1-xMgxO alloy with different Mg compositions by using first-principles calculations with GGA+U method, and the polarization properties are calculated according to Berry-phase method. Owing to the excellent match between the in-plane lattice constants of ZnO and Zn1-xMgxO, the lattice constants of the ZnO and Zn1-xMgxO interface are similar, ZnO/Zn1-xMgxO super-lattice could be constructed easily. The planar-averaged electrostatic potential for the Mg0.25Zn0.75O/ZnO super-lattice and the macroscopically averaged potential along Z(0001) direction are calculated. The large size of (5+3) Mg0.25Zn0.75O/ZnO super-lattice ensures the convergence of potential to its bulk value in the region of the ZnO layer and Mg0.25Zn0.75O layer far from ZnO/Zn1-xMgxO interface. Besides, the valence band offset at the Mg0.25Zn0.75O/ZnO interface is calculated to be 0.26~eV based on the macroscopically averaged potential mentioned above, and the ratio of conduction band offset (EC) to valence band offset (EV) is in a reasonable range, and this is in substantial agreement with the values reported in recent experimental results. Because strain induces additional piezoelectric polarization in MgxZn1-xO, which is introduced by Mg dopant, the lack of inversion symmetry and the bulk ZnO induce its spontaneous polarization in the [0001] direction. The polarization discontinuity at the Mg0.25Zn0.75O/ZnO interface leads to the charge accumulation in the form of interface monopoles, giving rise to built-in electric fields in the super-lattice. In addition, energy alignment determination of the Mg0.25Zn0.75O/ZnO super-lattice is performed, which shows a type-I band alignment with EV=0.26 eV and EC=0.33 eV. The determination of the band alignment indicates that the Mg0.25Zn0.75O/ZnO super-lattice is competent to the confining of both electron and hole. These findings will be useful for designing and optimizing the 2D electron gas at Mg0.25Zn0.75O/ZnO interface, which can be regarded as an important reference for studying the 2D electron gas at MgxZn1-xO/ZnO super-lattices for electronics and optoelectronics applications.

Keywords:

Authors and contacts

1.
School of Electrical and Information Engineering, Anhui University of Science and Technology, Huainan, Anhui 232001, China;
2.
Nanjing National Laboratory of Microstructures, School of Electronic Science and Engineering, Nanjing University, Nanjing 210093, China

Corresponding author: Wu Kong-Ping, kpwu@aust.edu.cn;slgu@nju.edu.cn ; Gu Shu-Lin, kpwu@aust.edu.cn;slgu@nju.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61274058, 61025020, 61322403), the Natural Science Foundation of Anhui Province of China (Grant No. 1208085QF116) and the Natural Science Foundation of Jiangsu Province of China (Grant Nos. BK2011437, BK20130013).

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Cited By

[1]	Chakhalian J, Millis A J, Rondinelli J 2012 Nat. Mater. 11 92
[2]	Hwang H Y, Iwasa Y, Kawasaki M, Keimer B, Nagaosa N, Tokura Y 2012 Nat. Mater. 11 103
[3]	Ji X, Zhu Y, Chen M M, Su L X, Chen A Q, Gui X C, Xiang R, Tang Z K 2014 Sci. Rep. 4 4185
[4]	Tsukazaki A, Ohtomo A, Kita T, Ohno Y, Ohno H, Kawasaki M 2007 Science 315 1388
[5]	Tsukazaki A, Akasaka S, Nakahara K, Ohno Y, Ohno H, Maryenko D, Ohtomo A, Kawasaki M 2010 Nat. Mater. 9 889
[6]	Han K, Tang N, Ye J D, Duan J X, Liu Y C, Teo K L, Shen B 2012 Appl. Phys. Lett. 100 192105
[7]	Chen H, Gu S L, Liu J G, Ye J D, Tang K, Zhu S M, Zheng Y D 2011 Appl. Phys. Lett. 99 211906
[8]	Ye J D, Lim S T, Bosman M, Gu S L, Zheng Y D, Tan H H, Jagadish C, Sun X W, Teo K L 2012 Sci. Rep. 2 533
[9]	Monroy E, Omnes F, Calle F 2003 Semicond. Sci. Technol. 18 R33
[10]	Fan M M, Liu K W, Chen X, Zhang Z Z, Li B H, Zhao H F, Shen D Z 2015 J. Mater. Chem. C 3 313
[11]	Zhu Y Z, Chen G D, Ye H, Walsh A, Moon C Y, Wei S H 2008 Phys. Rev. B 77 245209
[12]	Wu K P, Jiang J H, Tang K, Gu S L, Ye J D, Zhu S M, Lu K L, Zhou M R, Xu M X, Zhang R, Zheng Y D 2014 J. Magn. Magn. Mater. 355 51
[13]	Zhang W, Xue J S, Zhou X W, Zhang Y, Liu Z Y, Zhang J C, Hao Y 2012 Chin. Phys. B 21 077103
[14]	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, Hu X D 2012 Chin. Phys. B 21 017806
[15]	Rao X, Wang R Z, Gao J X, Yan H 2015 Acta Phys. Sin. 64 107303(in Chinese) [饶雪, 王如志, 曹觉先, 严辉 2015 物理学报 64 107303]
[16]	Niranjan M K, Wang Y, Jaswal S S, Tsymbal E Y 2009 Phys. Rev. Lett. 103 016804
[17]	Wang Y, Niranjan M K, Janicka K, Velev J P, Zhuravlev M Y, Jaswal S S, Tsymbal E Y 2010 Phys. Rev. B 82 094114
[18]	Wei S, Zunger A 1998 Appl. Phys. Lett. 72 2011
[19]	Gruber T, Kirchner C, Kling R, Reuss F, Waag A 2004 Appl. Phys. Lett. 84 5359
[20]	Park S, Ahn D 2005 Appl. Phys. Lett. 87 253509
[21]	Rao G, Sauberlich F, Klein A 2005 Appl. Phys. Lett. 87 032101
[22]	Olson D C, Shaheen S E, White M S, Mitchell W J, van Hest M F A M, Collins R T, Ginley D S 2007 Adv. Funct. Mater. 17 264
[23]	Ohtomo A, Kawasaki M, Ohkubo I, Koinuma H, Yasuda T, Segawa Y 1999 Appl. Phys. Lett. 75 980
[24]	Janotti A, van de Walle C G 2007 Phys. Rev. B 75 121201
[25]	Coli G, Bajaj K 2001 Appl. Phys. Lett. 78 2861
[26]	Su S C, Lu Y M, Zhang Z Z, Shan C X, Li B H, Shen D Z, Yao B, Zhang J Y, Zhao D X, Fan X W 2008 Appl. Phys. Lett. 93 082108
[27]	Wu X, Vanderbilt D, Hamann D R 2005 Phys. Rev. B 72 035105
[28]	Bretagnon T, Lefebvre P, Guillet T, Taliercio T, Gil B, Morhain C 2007 Appl. Phys. Lett. 90 201912
[29]	Morhain C, Bretagnon T, Lefebvre P, Tang X, Valvin P, Guillet T, Gil B, Taliercio T, Teisseire D M, Vinter B, Deparis C 2005 Phys. Rev. B 72 241305
[30]	van de Valle C G, Martin R M 1987 Phys. Rev. B 35 8154
[31]	Ohtomo A, Kawasaki M, Koida T, Masubuchi K, Koinuma H, Sakurai Y, Yoshida Y, Yasuda T, Segawa Y 1998 Appl. Phys. Lett. 72 2466

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Vol. 64, Issue 18 - 2015-09-20

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