Structural Phase Transition and a Mutation of Electron Mobility in Zn$_{x}$Cd$_{1-x}$O Alloys

doi:10.1088/0256-307X/35/5/056401

Chin. Phys. Lett.

2018, Vol. 35

Issue (5): 056401 DOI: 10.1088/0256-307X/35/5/056401

CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES

Structural Phase Transition and a Mutation of Electron Mobility in Zn$_{x}$Cd$_{1-x}$O Alloys

Ya-Wei Zhang^1,2, Kai-Ke Yang^1**, Hui-Xiong Deng^1**

¹State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083
²School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049

Cite this article:

Ya-Wei Zhang, Kai-Ke Yang, Hui-Xiong Deng 2018 Chin. Phys. Lett. 35 056401

Download: PDF(726KB) PDF(mobile)(715KB) HTML
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks

Abstract We investigate the electronic structures and phase stability of ZnO, CdO and the related alloys in rocksalt (B1) and wurzite (B4) crystal, using the first-principle density functional theory within the hybrid functional approximation. By varying the concentration of Zn components from 0% to 100%, we find that the Zn$_{x}$Cd$_{1-x}$O alloy undergoes a phase transition from octahedron to tetrahedron at $x=0.32$, in agreement with the recent experimental findings. The phase transition leads to a mutation of the electron mobility originated from the changes of the effective mass. Our results qualify ZnO/CdO alloy as an attractive candidate for photo-electrochemical and solar cell power applications.

Received: 15 January 2018 Published: 30 April 2018

PACS:	64.70.kg	(Semiconductors)
	71.20.Nr	(Semiconductor compounds)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Supported by the National Natural Science Foundation of China under Grant Nos 11474273 and 11634003, and the Youth Innovation Promotion Association of Chinese Academy of Sciences under Grant No 2017154.

TRENDMD:

URL:

https://cpl.iphy.ac.cn/10.1088/0256-307X/35/5/056401 OR https://cpl.iphy.ac.cn/Y2018/V35/I5/056401

Service
	E-mail this article
	E-mail Alert
	RSS
Articles by authors
	Ya-Wei Zhang
	Kai-Ke Yang
	Hui-Xiong Deng

[1]	Mariano A N and Warekois E P 1963 Science 142 672
[2]	Cote M et al 1997 Phys. Rev. B 55 13025
[3]	Jaffe J E et al 2000 Phys. Rev. B 62 1660
[4]	Nelmes R J et al 1994 Phys. Rev. Lett. 73 1805
[5]	Xiang L L and Yang S Y 2017 Chin. Phys. B 26 087103
[6]	Bettine K et al 2017 Chin. Phys. B 26 057101
[7]	Wang W D et al 2013 Chin. Phys. Lett. 30 117201
[8]	Ozgur U et al 2005 J. Appl. Phys. 98 041301
[9]	Klingshirn C 2007 Phys. Status Solidi B 244 3027
[10]	Xu S and Wang Z L 2011 Nano Res. 4 1013
[11]	Mane R S et al 2006 Sol. Energy 80 185
[12]	Ferro R et al 2000 Phys. Stat. Sol. (a) 177 477
[13]	Benko F A and Koffyberg F P 1986 Solid State Commun. 57 901
[14]	Manifacier J C 1982 Thin Solid Films 90 297
[15]	Eze F C 2005 Mater. Chem. Phys. 89 205
[16]	Scanlon D O et al 2007 J. Phys. Chem. C 111 7971
[17]	Detert D M et al 2013 Appl. Phys. Lett. 102 232103
[18]	Detert D M et al 2014 J. Appl. Phys. 115 233708
[19]	Zhu W et al 2015 Thin Solid Films 597 183
[20]	Heyd J et al 2003 J. Chem. Phys. 118 8207
[21]	Wei S H et al 1990 Phys. Rev. B 42 9622
[22]	Koffyberg F P 1976 Phys. Rev. B 13 4470
[23]	Segura A et al 2003 Appl. Phys. Lett. 83 278
[24]	Klingshirn C 1975 Phys. Status Solidi B 71 547
[25]	Hohenberg P and Kohn W 1964 Phys. Rev. B 136 B864
[26]	Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[27]	Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15
[28]	Blochl P E 1994 Phys. Rev. B 50 17953
[29]	Perdew J P et al 1996 J. Chem. Phys. 105 9982
[30]	van de Walle A 2009 Calphad 33 266
[31]	Vegard L 1921 Z. Phys. 5 17
[32]	Schleife A et al 2006 Phys. Rev. B 73 245212
[33]	Freysoldt C et al 2014 Rev. Mod. Phys. 86 253
[34]	Oba F, Togo A, Tanaka I, Paier J and Kresse G 2008 Phys. Rev. B 77 245202
[35]	Zhu Y Z et al 2008 Phys. Rev. B 77 245209
[36]	Peng H et al 2015 Phys. Rev. X 5 021016
[37]	Zaoui A et al 2010 Mater. Chem. Phys. 120 98
[38]	Datta S 1996 Electronic Transport in Mesoscopic Systems (New York: Cambridge University Press) chap 1 p 23

Related articles from Frontiers Journals

[1]	Jie Yang, Yang Jiao, Yong-Hao Han, Jing Li. Pressure-Induced Metallization and Electrical Phase Diagram for Polycrystalline CaB$_{6}$ under High Pressure and Low Temperature[J]. Chin. Phys. Lett., 2016, 33(08): 056401
[2]	ZHANG Xu-Dong, CUI Shou-Xin, SHI Hai-Feng. Theoretical Study of Thermodynamics Properties and Bulk Modulus of SiC under High Pressure and Temperature[J]. Chin. Phys. Lett., 2014, 31(1): 056401
[3]	WANG Wen-Dan, HE Duan-Wei, XIAO Wan-Sheng, WANG Shan-Min, XU Ji-An. Electrical Characterization in the Phase Transition between Cubic PbCrO₃ Perovskites at High Pressures[J]. Chin. Phys. Lett., 2013, 30(11): 056401
[4]	TANG Qi-Heng, YANG Tian-Yong, DING Lan. Mechanical Behavior of Nanometer Ni by Simulating Nanoindentation[J]. Chin. Phys. Lett., 2010, 27(2): 056401
[5]	CHEN Wei-Hua, HU Xiao-Dong, SHAN Xu-Dong, KANG Xiang-Ning, ZHOU Xu-Rong, ZHANG Xiao-Min, YU Tong-Jun, YANG Zhi-Jian, YOU Li-Ping, XUKe, ZHANG Guo-Yi. Shock-Assisted Superficial Hexagonal-to-Cubic Phase Transition in GaN/Sapphire Interface Induced by Using Ultra-violet Laser Lift-Off Techniques[J]. Chin. Phys. Lett., 2009, 26(1): 056401
[6]	TANG Qi-Heng. Molecular Dynamics Study of Mechanical Behaviour of Screw Dislocation during Cutting with Diamond Tip on Silicon[J]. Chin. Phys. Lett., 2008, 25(8): 056401

Viewed

Full text

Abstract