We have determined the structural and lattice dynamical properties of the orthorhombic, wide band gap semiconductors MgSiN2 and MgGeN2 using density functional theory. In addition, we present the structural properties and Raman spectra of MgSiN2 powder. The structural properties and lattice dynamics of the orthorhombic systems are compared to those of wurtzite AlN. We find clear differences in the lattice dynamics between MgSiN2, MgGeN2 and AlN, for example, we find that the highest phonon frequency in MgSiN2 is about 100 cm−1 higher than the highest frequency in AlN, and that MgGeN2 is much softer. We also provide the Born effective charge tensors and dielectric tensors of MgSiN2, MgGeN2 and AlN. Phonon related thermodynamic properties, such as the heat capacity and the entropy, have also been evaluated and are found to be in very good agreement with available experimental results.
References
1.
S.
Nakamura
, S. J.
Pearton
, and G.
Fasol
, The Blue Laser Diode: The Complete Story
(Springer Verlag
, Berlin, Heidelberg
, 2000
).2.
M. R.
Kramers
, O. B.
Shchekin
, R.
Mueller-Mach
, G. O.
Mueller
, L.
Zhou
, G.
Harbers
, and M. G.
Craford
, J. Disp. Technol.
3
, 160
(2007
).3.
U. K.
Mishra
, S.
Likun
, T. E.
Kazior
, and Y. F.
Wu
, Proc. IEEE
96
, 287
(2008
).4.
R.
Elfrink
, T. M.
Kamel
, M.
Goedbloed
, S.
Matova
, D.
Hohlfeld
, Y.
van Andel
, and R.
van Schaijk
, J. Micromech. Microeng.
19
, 094005
(2009
).5.
M.
Kneissl
, T.
Kolbe
, C.
Chua
, V.
Kueller
, N.
Lobo
, J.
Stellmach
, A.
Knauer
, H.
Rodriguez
, S.
Einfeldt
, Z.
Yang
, N. M.
Johnson
, and M.
Weyers
, Semicond. Sci. Technol.
26
, 014036
(2011
).6.
J.
Wu
, J. Appl. Phys.
106
, 011101
(2009
).7.
T. R.
Paudel
and W. R.
Lambrecht
, Phys. Rev. B
79
, 245205
(2009
).8.
A.
Punya
, T. R.
Paudel
, and W. R. L.
Lambrecht
, Phys. Status Solidi C
8
, 2492
(2011
).9.
J. B.
Quirk
, M.
Råsander
, C. M.
McGilvery
, R.
Palgrave
, and M. A.
Moram
, Appl. Phys. Lett.
105
, 112108
(2014
).10.
M.
Råsander
and M. A.
Moram
, Mater. Res. Express
3
, 85902
(2016
).11.
A. P.
Jaroenjittichai
and W. R. L.
Lambrecht
, Phys. Rev. B
94
, 125201
(2016
).12.
J.
David
, Y.
Laurent
, and J.
Lang
, Bull. Soc. Fr. Mineral. Cristallogr.
93
, 153
(1970
).13.
C. M.
Fang
, R. A.
de Groot
, R. J.
Bruls
, H. T.
Hintzen
, and G.
de With
, J. Phys.: Condens. Matter
11
, 4833
(1999
).14.
J. Y.
Huang
, L.-C.
Tang
, and M. H.
Lee
, J. Phys.: Condens. Matter
13
, 10417
(2001
).15.
T.
de Boer
, T. D.
Boyko
, C.
Braun
, W.
Schnick
, and A.
Moewes
, Phys. Status Solidi RRL
9
, 250
(2015
).16.
G. K.
Gaido
, G. P.
Dubrovskii
, and A. M.
Zykov
, Izv. Akad. Nauk. SSSR, Neorg. Mater.
10
, 564
(1974
).17.
R. J.
Bruls
, H. T.
Hintzen
, R.
Metselaar
, and C.-K.
Loong
, J. Phys. Chem. Solids
61
, 1285
(2000
).18.
R. J.
Bruls
, H. T.
Hintzen
, and R.
Metselaar
, J. Euro. Ceram. Soc.
25
, 767
(2005
).19.
R. J.
Bruls
, H. T.
Hintzen
, R.
Metselaar
, and J. C.
van Miltenburg
, J. Phys. Chem. B
102
, 7871
(1998
).20.
F.
Arab
, F. A.
Sahraoui
, K.
Haddadi
, A.
Bouhemadou
, and L.
Louail
, Phase Trans.
89
, 480
(2016
).21.
S.
Pramchu
, A.
Punya Jaroenjittichai
, and Y.
Laosiritaworn
, Ceramics International
43
, S444
–S448
(2017
).22.
P. E.
Blöchl
, Phys. Rev. B
50
, 17953
(1994
).23.
G.
Kresse
and J.
Furthmüller
, Phys. Rev. B
54
, 11169
(1996
).24.
G.
Kresse
and D.
Joubert
, Phys. Rev. B
59
, 1758
(1999
).25.
J. P.
Perdew
, K.
Burke
, and M.
Ernzerhof
, Phys. Rev. Lett.
77
, 3865
(1996
).26.
L.
Chaput
, A.
Togo
, I.
Tanaka
, and G.
Hug
, Phys. Rev. B
84
, 094302
(2011
).27.
K.
Parlinski
, Z. Q.
Li
, and Y.
Kawazoe
, Phys. Rev. Lett.
78
, 4063
(1997
).28.
R. M.
Pick
, M. H.
Cohen
, and R. M.
Martin
, Phys. Rev. B
1
, 910
(1970
).29.
P.
Giannozzi
, S.
Degironcoli
, P.
Pavone
, and S.
Baroni
, Phys. Rev. B
43
, 7231
(1991
).30.
X.
Gonze
and C.
Lee
, Phys. Rev. B
55
, 10355
(1997
).31.
Y.
Wang
, J. J.
Wang
, W. Y.
Wang
, Z. G.
Mei
, S. L.
Shang
, L. Q.
Chen
, and Z. K.
Liu
, J. Phys.: Condens. Matter
22
, 202201
(2010
).32.
S.
Baroni
and R.
Resta
, Phys. Rev. B
33
, 7017
(1986
).33.
M.
Gajdoš
, K.
Hummer
, G.
Kresse
, J.
Furthmüller
, and F.
Bechstedt
, Phys. Rev. B
73
, 045112
(2006
).34.
M.
Råsander
and M. A.
Moram
, J. Chem. Phys.
143
, 144104
(2015
).35.
C.
Bungaro
, K.
Rapcewicz
, and J.
Bernholc
, Phys. Rev. B
61
, 6720
(2000
).36.
K.
Karch
and F.
Bechstedt
, Phys. Rev. B
56
, 7404
(1997
).37.
E.
Cockayne
and B. P.
Burton
, Phys. Rev. B
62
, 3735
(2000
).38.
T. R.
Paudel
and W. R. L.
Lambrecht
, Phys. Rev. B
76
, 115205
(2007
).39.
W. R. L.
Lambrecht
, E.
Alldredge
, and K.
Kim
, Phys. Rev. B
72
, 155202
(2005
).40.
T. R.
Paudel
and W. R. L.
Lambrecht
, Phys. Rev. B
78
, 115204
(2008
).41.
R. J.
Bruls
, A. A.
Kudyba-Jansen
, P.
Gerharts
, H. T.
Hintzen
, and R.
Metselaar
, J. Mater. Sci. Mater. Electron.
13
, 63
(2002
).42.
L. E.
McNeil
, M.
Grimsditch
, and R. H.
French
, J. Am. Chem. Soc.
76
, 1132
(1993
).© 2017 Author(s).
2017
Author(s)
You do not currently have access to this content.
