Cation
-
Mutation Design of Quaternary Nitride
Semiconductors
lattice
-
matched to
GaN
Zeng
-
Hua Cai
1
, Prineha Narang
2
, Harry A. Atwater
2
,
Shiyou
Chen*
1
, Chun
-
Gang Duan
1
,
Zi
-
Qiang Zhu
1
, and Jun
-
Hao Chu
1
1
Key Laboratory of Polar Materials and Devices (MOE), East China Normal University,
Shanghai
200241, China
2
Thomas J. Watson Laboratory of Applied Physics, California Institute of Technolog
y, Pasa
dena, USA
Table
S
1
.
S
pace
group and formation energies
∆
H
f
(in eV/formula unit) of
all the nitride
secondary
phases.
Space Group
∆
H
f
Ge
3
N
4
P
31
c
-
0.39
Cu
3
N
Pm
-
3
m
-
0.02
CuN
3
I
4
1
/amd
1.887
CuN
6
Pmcn
4.07
CuN
F
-
43
m
1.553
GaN
P
6
3
mc
-
0.972
AlN
P
6
3
mc
-
2.829
InN
P
6
3
mc
0.158
Li
3
N
P
6
/mmm
-
1.48
LiN
3
C
2
/m
-
0.587
NaN
3
R
-
3
m
-
0.48
Na
3
N
Pm
-
3
m
0.897
KN
3
I
4
/mcm
-
0.661
K
3
N
P
6
3
/mcm
1.891
AgN
3
Ibam
2.44
Li
5
GeN
3
P
1
-
4.453
Li
3
GaN
2
Ia
-
3
-
3.232
NaGe
2
N
3
Cmc
2
1
-
1.326
Li
3
AlN
2
Ia
-
3
-
5.128
LiGe
2
N
3
(never
reported)
Cmc
2
1
-
2.054
Table
S
2
.
S
pace group and formation energies
∆
H
f
(in eV/formula unit)
of all the
non
-
nitride secondary
phases.
Space Group
∆
H
f
(
eV/unit)
Li
9
Ge
4
Cmcm
-
4.522
Li
3
Ge
Fm
-
3
m
-
1.311
Li
15
Ge
4
I
-
43
d
-
6.199
Li
11
Ge
6
Ccmm
-
5.552
Li
7
Ge
2
Cmmm
-
2.885
LiGe
I
4
1
/a
-
0.567
LiGa
Fd
-
3
m
-
0.649
Li
3
Ga
2
R
-
3
m
-
1.601
Li
2
Ga
Cmcm
-
0.899
Li
3
Ga
7
R
-
3
m
-
2.129
LiGa
3
Pm
-
3
m
-
0.732
L
i3
Al
2
R
-
3
m
-
0.907
LiAl
Fd
-
3
m
-
0.359
Li
9
Al
4
C
2
/m
-
2.027
LiAl
3
Pm
-
3
m
-
0.325
Li
3
In
2
R
-
3
m
-
1.513
Li
2
In
Cmcm
-
0.889
LiIn
Fd
-
3
m
-
0.535
Li
3
In
Fm
-
3
m
-
0.988
Li
13
In
3
Fd
-
3
m
-
3.368
LiIn
3
Pm
-
3
m
-
0.56
LiGaGe
P
6
3
mc
-
0.806
LiAlGe
F
-
43
m
-
0.885
LiInGe
F
-
43
m
-
0.726