TY - JOUR
T1 - Effect of impurity elements on the structural stability and electronic state in tin iodide perovskite
AU - Yamasaki, J.
AU - Iikubo, S.
AU - Yamamoto, K.
AU - Tanaka, K.
AU - Ogomi, Y.
AU - Hayase, S.
N1 - Funding Information:
This paper is based on the results obtained partly from a project subsidized by the JST-MIRAI. This work was also supported by JST CREST Grant No. JPMJCR17I4 , Japan.
Funding Information:
This paper is based on the results obtained partly from a project subsidized by the JST-MIRAI. This work was also supported by JST CREST Grant No. JPMJCR17I4, Japan.
Publisher Copyright:
© 2020
PY - 2021/1
Y1 - 2021/1
N2 - Effect of impurity elements on the structural stability and electronic state in the tin iodide perovskite, which is useful for tuning carrier concentration to improve the thermoelectric performance, have been investigated using first-principles calculations. MASnI3 (MA = CH3NH3+) and CsSnI3 are considered as mother materials, and an impurity injection from three types of oxides—Al2O3, TiO2, and Y2O3— acting as scaffolds are considered. Three cations, Al3+, Ti3+, and Y3+, occupy the A or B sites, and one anion O2− occupies an I site. From the estimated formation energy Eform, Al and Ti impurities cause structural instability. In contrast, a Y impurity placed at a B site decrease Eform to −0.05 eV/atom and renders the perovskite structure more stable, while a Y impurity at an A site causes instability in the structure. For the calculated structural stability, the bonding analysis clearly explains the difference between the aforementioned sites. The Y–I covalent bonding around E = −4 eV is relatively strong when a Y is placed at a B site. Covalent bonding formed by the impurity elements has a finite contribution to the structural stability, even in the ionic crystal like an iodide perovskite.
AB - Effect of impurity elements on the structural stability and electronic state in the tin iodide perovskite, which is useful for tuning carrier concentration to improve the thermoelectric performance, have been investigated using first-principles calculations. MASnI3 (MA = CH3NH3+) and CsSnI3 are considered as mother materials, and an impurity injection from three types of oxides—Al2O3, TiO2, and Y2O3— acting as scaffolds are considered. Three cations, Al3+, Ti3+, and Y3+, occupy the A or B sites, and one anion O2− occupies an I site. From the estimated formation energy Eform, Al and Ti impurities cause structural instability. In contrast, a Y impurity placed at a B site decrease Eform to −0.05 eV/atom and renders the perovskite structure more stable, while a Y impurity at an A site causes instability in the structure. For the calculated structural stability, the bonding analysis clearly explains the difference between the aforementioned sites. The Y–I covalent bonding around E = −4 eV is relatively strong when a Y is placed at a B site. Covalent bonding formed by the impurity elements has a finite contribution to the structural stability, even in the ionic crystal like an iodide perovskite.
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U2 - 10.1016/j.jssc.2020.121785
DO - 10.1016/j.jssc.2020.121785
M3 - Article
AN - SCOPUS:85092511743
SN - 0022-4596
VL - 293
JO - Journal of Solid State Chemistry
JF - Journal of Solid State Chemistry
M1 - 121785
ER -