TY - JOUR
T1 - Structural Stability of Iodide Perovskite
T2 - A Combined Cluster Expansion Method and First-Principles Study
AU - Yamamoto, K.
AU - Iikubo, S.
AU - Yamasaki, J.
AU - Ogomi, Y.
AU - Hayase, S.
N1 - Funding Information:
This paper is based on results partly obtained from a project subsidized by the New Energy and Industrial Technology Development Organization (NEDO).
Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/12/21
Y1 - 2017/12/21
N2 - To aid the development of Pb-free perovskite solar cells, the stability of the iodide perovskite structure ABI3 has been investigated by first-principles calculations, Bader charge analysis, and the cluster expansion method. At the A sites, methylammonium (MA, CH3NH3+), formamidinium (FA, CH(NH2)2+), and Cs+ were modeled, while at the B sites, one or two elements from Pb, Sn, Ge, In, Ga, Bi, and Sr were examined. For the partially substituted system A(B,B′)I3, we found that the stability strongly depends on the identity of the A-site cation. For example, Cs(B,B′)I3 structures are stabilized by a mixture of divalent cations, such as Pb, Sn, and Ge, at the B site. Concerning the stabilization mechanisms, Coulomb energy gain seems to be the origin of the structural stability in A = Cs structures. From our results, Cs(B,B′)I3, where the B site is occupied by divalent cations, are possible candidates for high stability, lead-free solar cell materials.
AB - To aid the development of Pb-free perovskite solar cells, the stability of the iodide perovskite structure ABI3 has been investigated by first-principles calculations, Bader charge analysis, and the cluster expansion method. At the A sites, methylammonium (MA, CH3NH3+), formamidinium (FA, CH(NH2)2+), and Cs+ were modeled, while at the B sites, one or two elements from Pb, Sn, Ge, In, Ga, Bi, and Sr were examined. For the partially substituted system A(B,B′)I3, we found that the stability strongly depends on the identity of the A-site cation. For example, Cs(B,B′)I3 structures are stabilized by a mixture of divalent cations, such as Pb, Sn, and Ge, at the B site. Concerning the stabilization mechanisms, Coulomb energy gain seems to be the origin of the structural stability in A = Cs structures. From our results, Cs(B,B′)I3, where the B site is occupied by divalent cations, are possible candidates for high stability, lead-free solar cell materials.
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U2 - 10.1021/acs.jpcc.7b07910
DO - 10.1021/acs.jpcc.7b07910
M3 - Article
AN - SCOPUS:85038592891
VL - 121
SP - 27797
EP - 27804
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 50
ER -