ZnSnP2, an absorber material for solar cells, transitions from an ordered chalcopyrite to a disordered sphalerite structure at high temperatures. We investigate the electronic structure of both phases, combining a screened hybrid density functional with the special quasi-random structure method. We predict a bandgap reduction of 0.95 eV between the ordered and fully disordered materials. Experimental reports are consistent with partial disorder. Tuning of the order parameter would lead to a family of ZnSnP2 phases with bandgaps ranging from 0.75 eV to 1.70 eV, thus providing graded solar cell absorbers from a single material system.
REFERENCES
1.
J. E.
Jaffe
and A.
Zunger
, Phys. Rev. B
27
, 5176
(1983
).2.
P.
Jackson
, D.
Hariskos
, E.
Lotter
, S.
Paetel
, R.
Wuerz
, R.
Menner
, W.
Wischmann
, and M.
Powalla
, Prog. Photovoltaics
19
, 894
(2011
).3.
L. M.
Peter
, Philos. Trans. R. Soc. London, Ser. A
369
, 1840
(2011
).4.
A.
Walsh
, S.
Chen
, S. H.
Wei
, and X. G.
Gong
, Adv. Energy Mater.
2
, 400
(2012
).5.
P.
St-Jean
, G. A.
Seryogin
, and S.
Francoeur
, Appl. Phys. Lett.
96
, 231913
(2010
).6.
J. L.
Shay
and J. H.
Wernick
, Ternary Chalcopyrite Semiconductors
(Pergamon
, Oxford
, 1975
).7.
M. A.
Ryan
, M. W.
Peterson
, D. L.
Williamson
, J. S.
Frey
, G. E.
Maciel
, and B. A.
Parkinson
, J. Mater. Res.
2
, 528
(1987
).8.
A.
Mascarenhas
, Spontaneous Ordering in Semiconductor Alloys
(Plenum Pub Corp
, 2002
).9.
G.
Kresse
and J.
Furthmüller
, Phys. Rev. B
54
, 11169
(1996
).10.
G.
Kresse
and D.
Joubert
, Phys. Rev. B
59
, 1758
(1999
).11.
S.
Heyd
, G. E.
Scuseria
, and M.
Ernzerhof
, J. Chem. Phys.
118
, 8207
(2003
).12.
J. P.
Perdew
, K.
Burke
, and M.
Ernzerhof
, Phys. Rev. Lett.
77
, 3865
(1996
).13.
J.
Heyd
and G. E.
Scuseria
, J. Chem. Phys.
121
, 1187
(2004
).14.
J.
Heyd
, J. E.
Peralta
, G. E.
Scuseria
, and R. L.
Martin
, J. Chem. Phys.
123
, 174101
(2005
).15.
D. O.
Scanlon
and G. W.
Watson
, J. Phys. Chem. Lett.
1
, 3195
(2010
).16.
D. O.
Scanlon
and G. W.
Watson
, J. Phys. Chem. Lett.
1
, 2582
(2010
).17.
D. O.
Scanlon
, A. B.
Kehoe
, G. W.
Watson
, M. O.
Jones
, W. I. F.
David
, D. J.
Payne
, R. J.
Egdell
, P. P.
Edwards
, and A.
Walsh
, Phys. Rev. Lett.
107
, 246402
(2011
).18.
M.
Burbano
, D. O.
Scanlon
, and G. W.
Watson
, J. Am. Chem. Soc.
133
, 15065
(2011
).19.
A.
Stroppa
and G.
Kresse
, Phys. Rev. B
79
, 201201
–R
(2009
).20.
A.
Stroppa
and S.
Picozzi
, Phys. Chem. Chem. Phys.
12
, 5405
(2010
).21.
A.
Zunger
, S. H.
Wei
, L. G.
Ferreira
, and J. E.
Bernard
, Phys. Rev. Lett.
65
, 353
(1990
).22.
R.
Grau-Crespo
, S.
Hamad
, C. R. A.
Catlow
, and N. H.
De Leeuw
, J. Phys.: Condens. Matter.
19
, 256201
(2007
).23.
24.
K.
Miyauchi
, T.
Mimemura
, K.
Nakatani
, H.
Nahanishi
, M.
Sugiyama
, and S.
Shirakata
, Phys. Status Solidi C
6
, 1116
(2009
).25.
S.
Francoeur
, G. A.
Seryogin
, S. A.
Nikishin
, and H.
Temkin
, Appl. Phys. Lett.
76
, 2017
(2000
).26.
S. H.
Wei
, L. G.
Ferreira
, and A.
Zunger
, Phys. Rev. B
45
, 2533
(1992
).27.
A.
Schleife
, F.
Fuchs
, C.
Rödl
, J.
Furthmüller
, and F.
Bechstedt
, Appl. Phys. Lett.
94
, 012104
(2009
).28.
P. Y.
Yu
and M.
Cardona
, Fundamentals of Semiconductors
, 2nd ed. (Springer
, 1999
).29.
Y.
Seminovski
, P.
Palacios
, P.
Wahnon
, and R.
Grau-Crespo
, Appl. Phys. Lett.
100
, 102112
(2012
).© 2012 American Institute of Physics.
2012
American Institute of Physics
You do not currently have access to this content.