The electronic structure of bulk ZnX (X = O, S, Se, and Te) under uniaxial strain along the [0001] direction or equibiaxial strain along the (0001) plane is investigated using hybrid density functional theory calculations and many-body perturbation theory. It is shown that compressive uniaxial (or tensile equibiaxial) strains lead to a structural phase transition in all the ZnX systems. This is accompanied by large reductions in the bandgap of ZnSe and ZnTe, spanning the entire visible spectrum.
REFERENCES
1.
S.
Adachi
, Properties of Semiconductor Alloys: Group-IV, III-V and II-VI Semiconductors
(Wiley
, United Kingdom
, 2009
).2.
S. B.
Zhang
, S.-H.
Wei
, and A.
Zunger
, Phys. Rev. Lett.
84
, 1232
(2000
).3.
J.
Schrier
, D. O.
Demchenko
, L.-W.
Wang
, and A. P.
Alivisatos
, Nano Lett.
7
, 2377
(2007
).4.
S.
Yang
, D.
Prendergast
, and J. B.
Neaton
, Nano Lett.
10
, 3156
(2010
).5.
T.
Sadowski
and R.
Ramprasad
, J. Phys. Chem. C
114
, 1773
(2010
).6.
S. K.
Yadav
, T.
Sadowski
, and R.
Ramprasad
, Phys. Rev. B
81
, 144120
(2010
).7.
L.
Dong
, S. K.
Yadav
, R.
Ramprasad
, and S. P.
Alpay
, Appl. Phys. Lett.
96
, 202106
(2010
).8.
C.
Tusche
, H. L.
Meyerheim
, and J.
Kirschner
, Phys. Rev. Lett.
99
, 026102
(2007
).9.
M.
Shishkin
and G.
Kresse
, Phys. Rev. B
75
, 235102
(2007
).10.
A.
Krukau
, O.
Vydrov
, A.
Izmaylov
, and G.
Scuseria
, J. Chem. Phys.
125
, 224106
(2006
).11.
S. O.
Kasap
and P.
Capper
, Springer Handbook of Electronic and Photonic Materials
(Springer
, Canada
, 2006
).12.
J.
Heyd
, J. E.
Peralta
, and G. E.
Scuseria
, J. Chem. Phys.
123
, 174101
(2005
).13.
14.
F.
Oba
, A.
Togo
, I.
Tanaka
, J.
Paier
, and G.
Kresse
, Phys. Rev. B
77
, 245202
(2008
).15.
A.
Stroppa
and G.
Kresse
, Phys. Rev. B
79
, 201201
–R
(2009
).16.
C.
Ma
, D.
Moore
, J.
Li
, and Z. L.
Wang
, Adv. Mater.
15
, 228
(2003
).17.
A. B.
Panda
, S.
Acharya
, and S.
Efrima
, Adv. Mater.
17
, 2471
(2005
).18.
J.
Zhang
, S.
Jin
, H. C.
Fry
, S.
Peng
, E.
Shevchenko
, G. P.
Wiederrecht
, and T.
Rajh
, J. Am. Chem. Soc.
113
, 15324
(2011
).19.
T. M.
Henderson
, J.
Paier
, and G. E.
Scuseria
, Phys. Status Solidi B
284
, 767
(2011
).20.
G.
Kresse
and J.
Furthmuller
, Phys. Rev. B
54
, 11169
(1996
).21.
J. P.
Perdew
, K.
Burke
, and M.
Ernzerhof
, Phys. Rev. Lett.
77
, 3865
(1996
).22.
P. E.
Blǒchl
, Phys. Rev. B
50
, 17953
(1994
).23.
M.
Shishkin
, M.
Marsman
, and G.
Kresse
, Phys. Rev. Lett.
99
, 246403
(2007
).24.
O.
Zakharov
, A.
Rubio
, X.
Blase
, M. L.
Cohen
, and S. G.
Louie
, Phys. Rev. B
50
, 10780
(1994
).25.
J.
Wróbel
, K. J.
Kurzydlowski
, K.
Hummer
and G.
Kresse
, and J.
Piechota
, Phys. Rev. B
80
, 155124
(2009
).26.
T.
Kotani
, M.
van Schilfgaarde
, and S. V.
Faleev
, Phys. Rev. B
76
, 165106
(2007
).27.
R.
Ramprasad
, H.
Zhu
, P.
Rinke
, and M.
Scheffler
, Phys. Rev. Lett.
108
, 066404
(2012
).28.
A.
Alkauskas
and A.
Pasquarello
, Phys. Rev. B
84
, 125206
(2011
).© 2012 American Institute of Physics.
2012
American Institute of Physics
You do not currently have access to this content.