ORIGINAL PAPER

Lead-Free Perovskites www.pss-b.com

Influence of Sn/Ge Cation Exchange on

Vacancy-Ordered Double Perovskite Cs2Sn(1
x)GexI6:
A First-Principles Theoretical Study
Xia-Xia Ma and Ze-Sheng Li*

coefficient,[4] and ability of electron and

The toxicity of lead (Pb) and the volatility of organic cations in the typical Pb- hole transport.[4] Although OIHPs are
based organic–inorganic hybrid perovskite materials are the two key excellent semiconductor materials, these
challenges in the emerging perovskite solar cells (PSCs). Thus, the develop- materials meet two main challenges that
urgently need to be overcome before
ment of lead-free and inorganic perovskite materials for solar cells is very
perovskite solar cells can be widely applied.
important. Here, the mixed vacancy-ordered inorganic double perovskite First, the OIHPs in the remarkable PCE
Cs2Sn(1
x)GexI6 is studied to explore how gradual substitution of tetravalent PSCs all contain toxic Pb that can lead to
gemanium (Ge4þ) for tetravalent tin (Sn4þ) influences the structure, as well environmental contamination. Second, all
as thermodynamic, electronic and mechanical properties of Cs2Sn(1
x)GexI6 state-of-the-art OIHPs contain organic
cations, such as methylammonium cation
on the basis of first-principles theory calculation. By changing the concentra-
(MAþ) or formamidinium cation (FAþ),
tion of doping Ge4þ, it is shown that the values of band gap and which are highly volatile and hygro-
concentration of Ge4þ are in a linear relationship, satisfying the fitting scopic.[5] This renders the OIHPs intrinsi-
equation: y ¼ 1.04
0.704x, where y is the value of band gap, and x is the cally instable and decomposition of OIHPs
concentration of Ge4þ. Moreover, it is found that the volume of crystal cell may occur in the humid environment.
generally decreases with the concentration of doping Ge4þ increasing. This Therefore, finding all-inorganic Pb-free
perovskite materials is an effective way to
indicates that the reduction of band gap relates to contraction of crystal cell.
overcome the two problems mentioned
In addition, in this study, it is shown that Cs2Sn0.75Ge0.25I6 exhibits the best above. For the ABX3 (A is monovalent
thermodynamics stability and the best mechanical ductility and flexibility. cation, B is bivalent cation, and X is halide
anion) type perovskite, many researches
that substituting cesium cation (Csþ) for
MAþ or FAþ can observably enhance their
thermal stability have been reported.[6]
1. Introduction Additionally, it has been shown that Pb2þ can be substituted
Recently, the perovskite solar cells (PSCs) have attracted much by cations of the same main group, such as bivalent tin (Sn2þ),[7]
attention due to their remarkable power conversion efficiency and bivalent gemanium (Ge2þ).[8] However, Sn2þ and Ge2þ are
(PCE) (23.3%),[1] which can be comparable with the commer- easy to be oxidized into Sn4þ and Ge4þ, which causes PSCs
cialized thin film solar cells containing copper indium gallium based on these materials to be instable. Furthermore, Cs2SnI6
selenide (CIGS) (23.3%), and CdTe (22.1%).[1] Moreover, with a special vacancy-ordered double perovskite crystal
Catchpole et al.[2] obtained the solar cell with an efficiency of structure and face cubic space group (Fm-3m), containing
26.4% by tandem of PSCs and silicon-based solar cell. The high Sn4þ, has been proposed as a candidate light absorption layer for
PCE of PSCs is due to the unique properties of organic-inorganic PSCs.[9]
hybrid perovskite materials (OIHPs) as the light absorption Cs2SnI6, a tin-based lead-free vacancy-ordered double inor-
layer, long carrier diffusion lengths,[3] high light absorption ganic halide perovskite, is a direct band gap semiconductor with
strong visible light absorption. Lee et al.[10] reported that the bulk
compound of Cs2SnI6 has high electron mobility of 310 cm2
Dr. X.-X. Ma, Prof. Z.-S. Li V
1 s
1 and sizable hole mobility of 42 cm2 V
1 s
1. They also
Key Laboratory of Cluster Science of Ministry of Education
Beijing Key Laboratory of Photoelectronic/Electrophotonic Conversion reported that Cs2SnI6 displays intrinsic n-type semiconductor
Materials property with the electronic carrier concentration of 1014 cm
3
School of Chemistry and Chemical Engineering and shows doped p-type semiconductor property with Sn2þ, with
Beijing Institute of Technology hole carrier concentration of 1014 cm
3 by room temperature
Beijing 100081, China
E-mail: zeshengli@bit.edu.cn
Hall effect measurements.[10] This material exhibits the
ambipolar nature. So far, the reported band gaps of Cs2SnI6
The ORCID identification number(s) for the author(s) of this article by experimental measurement is in the range of 1.3–1.6 eV.[9a,10]
can be found under https://doi.org/10.1002/pssb.201800427.
Kanatzidis and coworkers[9a] first attempted to use Cs2SnI6 as the
DOI: 10.1002/pssb.201800427 absorption layer of perovskite solar cell, and the PCE of

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perovskite solar cell is about 1% in air. Although it is found that
Cs2SnI6 is more stable than methylammonium lead iodide
perovskite, its stability is insufficient.[11]
Doping is a useful strategy to improve the properties of
CH3NH3PbI3 perovskite.[6b,6d] Doping strategy has also been
used in low dimensional perovskites to tune their properties.[12]
Recently, Cheng et al.[13] have successfully synthesized a series of
2D mixed Ge-Sn perovskites, which shows that doping Ge into
the Sn-based perovskite is suitable. In order to further optimize
the properties of Cs2SnI6, doping means have been used, as the
A2BX6 type perovskite can be readily doped with different
impurity ions, especially in the sixfold coordinated tetravalent
cation site. In this paper, we studied the effect of different
concentration of Ge4þ doping on the electronic and mechanical
properties of Cs2SnI6. Our results can be of helpful guidance for
the development of toxic-free and stable perovskite solar cells.
2. Methods
2.1. First-Principles Calculations
All first-principles calculations were performed in the Vienna Ab
initio Simulation Package (VASP).[14] The projector augmented-
wave (PAW) method[15] was used, and the valence electron
configurations of Cs, Ge, Sn, and I were taken as 5s25p66s1,
3d104s24p5, 4d105s25p5, and 5s25p5, respectively. The convergence
criteria of energy and forces are 10
5 eV and 0.01 eV Å
1,
respectively. We have tested the cutoff energy and k-points
(detailed information is in the supporting information). Finally, a
plane-wave kinetic cutoff energy of 400 eV was used for the
structure optimization and electronic properties calculation, and
the Brillouin-zone integrations were performed using a 4  4  4
k-point mesh. The generalized gradient approximation (GGA) due
to Perdew, Burke, and Ernzerhof (PBE) was employed for all
geometry optimizations.[16] For the band gap of Cs2SnI6, the PBE
method severely understands its value, so the expensive HSE06
method was used for the calculation of the band gap. Spin-orbit
coupling effect (SOC) can significantly lower the calculated band
gap of perovskite containing heavy element Pb.[17] We compared
the value of Cs2SnI6 band gap (1.04 eV) calculated using HSE06
method by us with that (1.011 eV) calculated by Asta and
coworkers[18] using HSE06 including SOC, which shows that
the effect of SOC is small for calculated band gap of Sn-based
perovskite. Ge is lighter than Sn, so the SOC effect is even smaller
for calculated band gap of Ge-containing perovskite. Therefore, in
our calculation, the SOC effect was not taken into consideration.
The VESTA code was used to view the structures.[19]
2.2. Mixing Thermodynamics
To examine the effect of cation substitution, the same method as
that used by Walsh et al.[20] was applied. We also evaluated the
Helmhotz free energy (ΔF) of the mixed compound
Cs2Sn(1
x)GexI6 according to the following equation:
ΔF ¼ ΔU
TΔS ð1Þ
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where ΔU is the internal energy, ΔS is the variation in the
entropy of mixing of compound, and T is the absolute
temperature.
ΔU ¼ ECs2 Snð1
xÞ Gex I6
xECs2 GeI6
ð1
xÞECs2 SnI6 ð2Þ
where ECs2 Snð1
xÞ Gex I6 , ECs2 GeI6 , and ECs2 SnI6 stand for the energy of
Cs2Sn(1
x)GexI6, Cs2GeI6, and Cs2SnI6, respectively. x is the
concentration of Ge4þ, and in our study, we adopted the x values
of 0, 0.25, 0.5, 0.75, and 1.0, respectively.
And the ΔS was evaluated by the method close to the ideal
solution expression:
ΔS ¼
kB ½xlnx þ ð1
xÞlnð1
xÞ ð3Þ
where kB is the Boltzman constant.
Walsh et al.[20] have used the above method successfully
to assess the thermodynamic stability of mixed CH3NH3Pb
(I1
xBrx)3.
2.3. Mechanical Computation
The elastic constants were calculated using the finite strain
theory[21] to predict the mechanical stability of cubic crystal of
mixed compound Cs2Sn(1
x) GexI6. There are three independent
elastic constants (C11, C12, and C44) of cubic crystal. First,
according to Hill approximations,[22] we calculated the bulk
modulus (K) and shear modulus (G) from the values of elastic
constants. Second, the Young’s modulus (E) and Poisson ratio (v)
were calculated from the values of bulk modulus and shear
modulus using the formula[23]
E ¼ ð9KGÞ=ð3K þ GÞ ð4Þ
v ¼ ð3K
2GÞ=ð6K þ 2GÞ ð5Þ
As we know, Tesfamichael and coworkers have used these
methods successfully to calculate elastic modulus of ABX3 type
perovskite material,[23] which indicates that this method is
reliable to characterize the ductility and flexibility of the
perovskite material.
3. Results and Discussion
3.1. The Geometry Structure Analysis
The vacancy-ordered double perovskite material, whose chemi-
cal formula is A2BX6 (A is monovalent cation, B is the tetravalent
metal cation, and X is the halide anion), can be regarded as a
derivative structure of the traditional ABX3 by orderly deleting
B2þ cation.[24] In these materials, Cs2SnI6 is a representative,
which belongs to face-centered cubic crystal with a space group
of Fm-3m.[25] The missing of tin cation results in interruption
between SnI6 frame octahedrons and discrete ions. Therefore,
some researchers classified Cs2SnI6 as zero dimensional (0D)
material.[26] But this material still maintains three dimensional
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Table 1. The optimized crystal parameters of Cs2Sn(1
x)GexI6 by PBE doping structures with x ¼ 0.5 have identical crystal cell
method. parameters, which means that the doping site does not influence
the crystal cell parameters. For the traditional ABX3 type
x a [Å ] b [Å ] c [Å ] α [ ] β [ ] γ [ ] perovskite, doping small cation in B site can result in the tilt of
PBE 0 12.04 12.04 12.04 90.00 90.00 90.00 BX6 and contraction of cell.[28] In our study, it is not found that
Exp. 0 11.63 11.63 11.63 90.00 90.00 90.00
the BI6 frame tilts up when doping Ge4þ in the Cs2SnI6 vacancy-
ordered double perovskite, but the contraction of cell is observed
PBE 0.25 12.00 12.00 12.00 90.00 90.00 90.00
as shown in Figure 2, which shows that the volume of crystal cell
0.5 11.92 11.94 11.93 90.00 90.00 90.00 gets smaller with the increasing concentration of Ge4þ.
0.75 11.86 11.86 11.86 90.00 90.00 90.00 Contraction of cell resulted from doping Ge4þ in Cs2SnI6
1 11.81 11.80 11.81 90.00 90.00 90.00 may influence the material electronic structure, which will be
discussed later.
Experimental parameters refer to reference [21] (errors: 3.5%).

(3D) structure and shows 3D materials’ properties, so other
researchers still classified it as 3D material.[27] In this paper,
Kanatzidis’s experimental data[25] about the Cs2SnI6 crystal
structure was used to build the initial crystal structure. The GGA-
PBE method has been used to optimize the Cs2SnI6 by Mark and
coworkers.[18] So we used PBE method to optimize pure Cs2SnI6
crystal cell and Cs2SnI6 crystal cells doped with Ge4þ. The
optimized crystal parameters have been listed in Table 1.
In order to determine the effect of doping Ge4þ, we have
considered the doping concentration of Ge4þ with x ¼ 0, 0.25,
0.5, 0.75, and 1, namely, Cs2SnI6, Cs2Sn0.75Ge0.25I6,
Cs2Sn0.5Ge0.5I6, Cs2Sn0.25Ge0.75I6, and Cs2GeI6. Furthermore,
we used the PBE method to optimize these crystal cells. The
calculated crystal data were listed in Table 1 and the optimized
structures were plotted in Figure 1. For x ¼ 0.25, 0.5, and 0.75,
two doping structures were considered, that is, face-center
substitution denoted as f and including apex substitution
denoted as p shown in Figure 1. For x ¼ 0.25 and 0.75, two types
are same, which can be interconverted by translation of a vector
(0 0.5 0.5). So only when x ¼ 0.5, the two types are different.
From Table S1, Supporting Information, we can see that the two
3.2. Thermodynamics
The Goldschmidt tolerance factor (t) is used to evaluate whether
the cation can be replaced in perovskite material. The factor has
been widely used by previous researchers.[29] The formula is as
follows:
rA þ rX
t ¼ pffiffiffi ð6Þ
2ðr B þ r X Þ
where rA, rB, and rX are ionic radius of A, B, and X (i.e., rCs ¼ 1.88
for Csþ, rGe ¼ 0.53 for Ge4þ, rSn ¼ 0.69 for Sn4þ, and rI ¼ 2.20 for
I
).[30] The range of 0.9  t  1 is generally viewed as a good fit
for cubic perovskites. Our calculated results of t are 1.00, 1.05 for
Cs2SnI6 and Cs2GeI6, respectively. These results preliminarily
show that substitution of Ge4þ for Sn4þ in Cs2SnI6 is suitable. In
order to further explore the effect of Ge4þ substitution on the
stability of Cs2SnI6, we have also calculated Helmholtz free
energy ΔF of the systems with different concentrations of doping
Ge4þ (x ¼ 0.25, 0.5, and 0.75) at different temperatures (T ¼ 0,
100, 150, 300, and 350 K). The data were listed in Table S2,
Supporting Information. First, we compared the two types (f, p)

Figure 1. The optimized structure of Cs2Sn(1
x)GexI6. Since the Cs2SnI6 belongs to the face cubic crystal, for the x ¼ 0.25, 0.5, 0.75, we considered two
substitution, face substitution (marked as f) and apex substitution (marked as p), respectively. For x ¼ 0.25 and 0.75, two types are same, which can be
interconverted by translation of a vector (0, 0.5, 0.5). So only when x ¼ 0.5, the two types are different.

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Figure 2. The volumes of Cs2Sn(1
x)GexI6 versus x, x is the concentration
of Ge4þ.
Ge4þ doping for x ¼ 0.5 and found that the face doping type (f)
has lower ΔF as shown in the Figure S1, Supporting
Information, which shows that the f type is more stable than
p type. Next, we plotted the x versus ΔF of f type in the Figure 3.
From Figure 3, we can see that the value of ΔF for x ¼ 0.75 is
positive at 0–350 K, indicating that the solid solution with
x ¼ 0.75 is not stable at 0–350 K. The values of ΔF for x ¼ 0.25
and 0.5 are negative at 0–350 K, which indicates that
thermodynamic stability of the solid solutions with x ¼ 0.25
and 0.5 is good. Furthermore, comparing ΔF between x ¼ 0.25
and x ¼ 0.5 at identical temperature, it can be seen that the value
of ΔF for x ¼ 0.25 is less than that for x ¼ 0.5. This implies that
the solid solutions of x ¼ 0.25 is the most stable.
3.3. Band Gap and Optical Properties
For light absorption materials, the band gap is a key factor.
Cs2SnI6 belongs to face cubic crystal, whose reciprocal space
Figure 3. The Helmholtz energy (ΔF) of mixing Cs2Sn(1
x)GexI6 in various
temperatures.
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belongs to body cubic and first Brillouin Zones is tetradecahe-
dron with six squares and eight hexagons. According to previous
report, the band gap of Cs2SnI6 belongs to Γ (0 0 0) point.[18] The
computed band gap of Cs2SnI6 is 0.26 eV by PBE method, whose
experimental value is 1.3–1.6 eV.[9a,10,11] This shows that the PBE
method underestimates the band gap of Cs2SnI6. In order to
obtain more accurate result, the expensive HSE06 method was
employed to calculate the band gap of Cs2Sn1–xGexI6 in Γ (0 0 0)
point. The calculated value of band gap of Cs2SnI6 is 1.04 eV by
HSE06 method, which is close to the experimental value. The
results of band gap versus x are plotted in Figure 4. From
Figure 4, we found that the values of band gap and concentration
of Ge4þ are in a linear relationship, satisfying the equation,
y ¼ 1:04
0:704x ð7Þ
where y is the value of band gap and x is the concentration of
Ge4þ. From Equation (7), we can see that the value of band gap
generally reduces with the concentration of Ge4þ increasing,
which is in agreement with the trend of contraction of crystal
cell. This indicates that contraction of crystal cell by doping Ge4þ
can lead to decrease of band gap of vacancy-ordered double
perovskite. In order to explain this phenomenon, we compared
the bond length of Sn-I (2.9 Å ) and Ge-I (2.8 Å ). The shorter
bond of Ge-I contributes to the reduction of band gap. For the
typical ABX3 perovskite, researchers have found that the
contraction of crystal cell will lead to the decrease of band
gap.[28] This means that we can design materials with desired
band gap by selecting a suitable cation for substitution at B-site.
The optical absorption is also an important factor for the
photovoltaic material in applications. Thus, the absorption
spectra of these vacancy-ordered double perovskites considered
herein are computed through the complex dielectric function[31]
by using VASP code. From Figure 5, it is seen that the spectra red
shift for all systems containing Ge4þ compared with Cs2SnI6, the
range of red-shift is in 0.17–0.53 eV. As we know, the absorption
spectra range is related with the band gap. According to the
above finding that the band gap decreases, the absorption spectra
will red shift. It is noted that for x ¼ 0.5, 0.75, and 1 the
Figure 4. The band gaps of Cs2Sn(1
x)GexI6 versus x.
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Figure 5. The optical spectra of Cs2Sn(1
x)GexI6.
absorption coefficients of the compounds reduce, while for
x ¼ 0.25 the absorption coefficient of the compound does not
reduce.
3.4. Density of State and Charge Density Distribution
Because the system with x ¼ 0.25 shows better thermodynamic
stability and optical properties, next, we will mainly discuss this
mixed compound.
In order to explore the reason of band gap change, density of
state (DOS) and partial density of states (PDOS) calculations are
performed. The DOS and PDOS of systems with x ¼ 0 and 0.25
are shown in Figure 6. From Figure 6a, we can see that valence
band maximum (VBM) of Cs2SnI6 is constituted by I atom and
conduction band minimum (CBM) of Cs2SnI6 is constituted by I
atom and Sn atom. From Figure 6b, we can find that the VBM of
Cs2Sn0.75Ge0.25I6 is still constituted by I atom while CBM is
constituted by I atom, Sn atom and Ge atom. This indicates that
doping Ge4þ can lead to the change in composition of CBM, thus
influencing the change of band gap.
The charge density distributions of VBM and CBM of the
systems with x ¼ 0 and 0.25 were plotted in Figure 7, in order
to further check the orbital contribution. From Figure 7a, we
can find that the charge density of VBM of Cs2SnI6 is
distributed on all I atoms, which is composed of antibonding
Figure 6. The density of state (DOS) of (a) Cs2SnI6 and (b) Cs2Sn0.75Ge0.25I6. The inset in That is the reason why Cs2Sn0.75Ge0.25I6 has the
(b) is the enlarged view of corresponding peak.
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states of I 5p and I 5p. The charge density of CBM of Cs2SnI6 is
distributed on all Sn atoms and I atoms, which is composed of
antibonding states of Sn 5s and I 5p. Kamiya and coworkers[32]
have shown this phenomenon in studying the intrinsic defects
of Cs2SnI6. From Figure 7b, we can see that the charge density
of VBM for Cs2Sn0.75Ge0.25I6 is distributed on partial I atoms,
which is composed of nonbonding states of I 5p. For
Cs2Sn0.75Ge0.25I6, the charge density of CBM is distributed
on all atoms, which is composed of Sn 5s
I 5p anti-bonding
states and Ge 4s
I 5p anti-bonding states. In order to better
describe the change of VBM and CBM after doping Ge4þ, we
schematically illustrated the formation of CBM and VBM as
shown in Figure 7c. The energy of I 5p nonbond is less than
the energy of antibond of I 5p and I 5p, which shows that the
energy of VBM of the system after doping Ge4þ is less than
that of the system without doping Ge4þ. From 7c, we can see
that the energy of antibond Ge 4s and I 5p is less than that of
antibond Sn 5s and I 5p, which leads to the energy of CBM of
the system with Ge4þ doping less than that of system
without Ge4þ doping. This indicates that energy of CBM of the
system with Ge4þ doping is the main reason for decrease of
band gap.
3.5. Mechanical Properties
In order to predict the mechanical stability of vacancy-ordered
double perovskite Cs2Sn(1
x)GexI6 (x ¼ 0, 0.25, and 0.5), their
elastic constants have been calculated. According to above results
of optimized crystal parameters, Cs2Sn(1
x)GexI6 still belongs to
the cubic crystal. For cubic crystal, the Born stability criteria[33]
can be used by: C11
C12> 0, C11 þ 2C12 > 0, C44 > 0. The three
independent elastic constants (C11, C12, and C44) for x ¼ 0, 0.25,
and 0.5 are calculated and their values were listed in Table 2.
From Table 2, we can see that all of the compounds herein satisfy
the above Born stability criteria, which shows that their
mechanical stability is good.
The quality of film is an important factor to affect the solar
cell efficiency. Improvement of the quality of the film by
enhancing the ductility and flexibility of material is an
important technology to enhance the efficiency of solar cell. In
order to predict the ductility and flexibility of the vacancy-
ordered double perovskite Cs2Sn(1
x)GexI6 (x ¼ 0, 0.25, and
0.5), Young’s modulus, Pugh’s ratio and Poisson ratio of these
compounds were calculated as listed in Table 2.
The Young’s modulus is an indicator of the
stiffness of a solid material. The smaller the
Young’s modulus, the better the flexibility of
material. The calculated values of Young’s modu-
lus are 8.28, 4.31, and 7.73 GPa for x ¼ 0, 0.25, and
0.5, respectively. The Young’s modulus of the
compound with x ¼ 0.25 is the smallest, indicat-
ing that it is the most flexible. According to the
Equation (4) and Hill approximation, we know
that calculated Young’s modulus is related to
elastic constants. From Table 2, it is seen that the
C11 of the compound with x ¼ 0.25 is the smallest.
smallest Young’s modulus (we carefully analyzed
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4. Conclusion
In summary, we have explored the effect of Ge4þ
doping on the Cs2SnI6 vacancy-ordered double
perovskite material. Our results show that the
volume of crystal cell contracts with the increasing
of concentration of Ge4þ. Furthermore, the band
gap decreases with the increasing of concentration
of Ge4þ, which means that one can obtain desired
band gap by controlling concentration of Ge4þ in
vacancy-ordered double perovskite Cs2Sn(1
x)GexI6.
Finally, we found that the mixing compound
Cs2Sn0.75Ge0.25I6 possess the best thermodynamic
stability, electronic and mechanical properties
compared with other compounds (x ¼ 0, 0.5, 0.75,
and 1). Our work is helpful for designing Pb-free
inorganic perovskite materials, which is beneficial
to the perovskite solar cells.

Supporting Information
Supporting Information is available from the Wiley Online
Library or from the author.

Acknowledgements
Figure 7. The charge density of VBM and CBM of (a) Cs2SnI6 and (b); Cs2Sn0.75Ge0.25I6, This work was supported by the National Natural Science
(c) simplified energy diagrams depicting the formation of VBM and CBM for Cs2SnI6 Foundation of China (21473010).
(left) and Cs2Sn0.75Ge0.25I6 (right).

the influence factor of elastic constant C11 in the supporting Conflict of Interest
information). This means that the vacancy-ordered double The authors declare no conflict of interest.
perovskite Cs2Sn0.75Ge0.25I6 can form high quality film to
improve the efficiency of PSCs.
The Poisson ratio and the Pugh’s ratio defined as the ratio of Keywords
the bulk modulus to shear modulus (K/G) are considered as
criteria to predict the ductility and brittleness of a material. The first-principles calculations, lead-free perovskites, perovskite solar cells,
material is taken as ductile when the value of Pugh’s ratio is vacancy-ordered double perovskites
greater than 1.75 or the value of Poisson ratio is greater than
0.26, otherwise it is brittle. Furthermore, higher values of Pugh’s Received: August 10, 2018
ratio and Poisson ratio indicate more better ductility of a Revised: September 24, 2018
material.[23,34] The calculated values of Pugh’s ratio are 1.94, Published online: November 2, 2018
2.42, and 2.12 and the values of Poisson ratio are 0.28, 0.32, and
0.30 for x ¼ 0, 0.25, and 0.5, respectively. By comparing the value
of Pugh’s ratio and Poisson ratio of these compounds, it is shown [1] National Renewable Energy Laboratory (NREl), Best Research-Cell
that the compounds with x ¼ 0.25 is more ductile. This is Efficiencies: https://www.nrel.gov/pv/assets/images/efficiency_
chart.jpg (accessed: August 2018).
beneficial to preparation of the film.
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Adv. Energy Mater. 2017, 7, 1700228.
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[3] a)Q. Dong, Y. Fang, Y. Shao, P. Mulligan, J. Qiu, L. Cao, J. Huang,
ratio K/G, and Poisson ratio (ν) of cubic perovskite Cs2Sn(1
x)GexI6.
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