A Hybrid Density Functional Theory Study of Band Gap Tuning in ZnO through Pressure
ZHAO Bo-Tao1 , DUAN Yi-Feng1** , SHI Hong-Liang2 , QIN Li-Xia1 , SHI Li-Wei1 , TANG Gang1
1 Department of Physics, China University of Mining and Technology, Xuzhou 2211162 Beijing Computational Science Research Center, Beijing 100084
Abstract ：The structural transformation and electronic structure of ZnO under hydrostatic pressure are investigated using the HSE06 range-separated hybrid functional. We show that wurtzite ZnO under pressure undergoes a structural transition to a graphite-like phase. We also find that the band gap of wurtzite phase is always direct, whereas the new phase can display either direct or indirect band structure. Furthermore, the gap is greatly enhanced by pressure and no semi-metallic phase is observed. This is drastically different from our previous results of AlN and GaN [Appl. Phys. Lett. 100 (2012) 022104 ].
收稿日期: 2012-08-16
出版日期: 2012-11-28
:
71.22.+i
(Electronic structure of liquid metals and semiconductors and their Alloys)
71.55.Gs
(II-VI semiconductors)
62.50.-p
(High-pressure effects in solids and liquids)
[1] Vogel D, Krüger P and Pollmann J 1995 Phys. Rev. B 52 R14316 1999 Phys. Rev. B 60 2340 1981 Phys. Rep. 70 315 1985 Phys. Rep. 124 161 2009 Phys. Rev. B 80 155124 2007 Chin. Phys. Lett. 24 1032 2008 Chin. Phys. Lett. 25 3735 2009 Chin. Phys. Lett. 26 016105 2011 Chin. Phys. Lett. 28 126102 2008 Phys. Lett. A 372 2930 1996 Rep. Prog. Phys. 59 29 1982 J. Appl. Phys. 53 1586 2008 Eur. Phys. J. B 66 201 2008 Phys. Rev. B 78 193301 2008 Phys. Rev. B 77 045213 2010 Phys. Rev. B 81 144120 2010 Appl. Phys. Lett. 96 202106 2008 J. Appl. Phys. 103 023705 2012 Appl. Phys. Lett. 100 022104 2011 J. Appl. Phys. 110 103712 2003 J. Chem. Phys. 118 8207 2006 J. Chem. Phys. 125 224106 2006 Phys. Rev. B 73 235116 2008 Phys. Rev. B 77 245202 2009 Phys. Rev. Lett. 103 245501 1994 Phys. Rev. B 50 17953 1993 Phys. Rev. B 48 13115 1996 Phys. Rev. Lett. 77 3865
[1]
.
[2]
.
[3]
.
[4]
PARK Seoung-Hwan;LEE Yong-Tak. Optical Properties of Zinc-Blende InGaN/GaN Quantum Well Structures and Comparison with Experiment
[5]
WANG Gui;GONG Xin-Gao. A Possible Structure of the Al36 Cluster: Coexistence of Icosahedral and fcc -Like Structures
[6]
LI Ying-Hui;CHEN Chun-Xia;LIU Yong-Zhi;JIANG Cheng;ZOU Ze-Ya;OU Yi;LI Zu-An. Noise Characteristics of Optocouplers on Neutron Radiation
[7]
DELIGOZ Engin;COLAKOGLU Kemal;CIFTCI Yasemin Oztekin. Ab Initio Study on Hypothetical Silver Nitride
[8]
QIAO Yan-Bin;ZHONG Guo-Hua;LI Di;WANG Jiang-Long;QIN Xiao-Ying;ZENG Zhi. Strongly Correlated Effect in TiS2
[9]
LU Tie-Yu;CHEN De-Yan;HUANG Mei-Chun. Quasiparticle Band Structure of BaS
[10]
MA Chun-Lan;PAN Tao. Electronic Structures of the Filled Tetrahedral Semiconductor Li3 AlN2
2012, Vol. 29 
