Electronic band structure trends of perovskite halides: Beyond Pb and Sn to Ge and Si

Huang, Ling-yi; Lambrecht, Walter R.  L.

doi:10.1103/PhysRevB.93.195211

Title: Electronic band structure trends of perovskite halides: Beyond Pb and Sn to Ge and Si

Journal Article · Mon May 23 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.195211· OSTI ID:1591890

Huang, Ling-yi ^[1];

^[1]

Case Western Reserve Univ., Cleveland, OH (United States)

The trends in electronic band structure are investigated in the cubic ABX₃ halide perovskites fo rA=Cs;B=Pb,Sn, Ge, Si; andX=I, Br, Cl. The gaps are found to decrease from Pb to Sn and from Ge to Si, but increase from Sn to Ge. The trend is explained in terms of the atomic levels of the group-IV element and the atomic sizes which changes the amount of hybridization with X-p and hence the valence bandwidth. Along the same series spin-orbit coupling also decreases and this tends to increase the gap because of the smaller splitting of the conduction band minimum. Both effects compensate each other to a certain degree. The trend with halogens is to reduce the gap from Cl to I, i.e., with decreasing electronegativity. The part of the tolerance factor in avoiding octahedron rotations and octahedron edge sharing is discussed. The Ge containing compounds have tolerance factor t>1 and hence do not show the series of octahedral rotation distortions and the existence of edge-sharing octahedral phases known for Pb and Sn-based compounds, but rather a rhombohedral distortion. CsGeI₃ is found to have a suitable gap for photovoltaics both in its cubic (high-temperature) and rhombohedral (low-temperature) phases. The structural stability of the materials in the different phases is also discussed. We find the rhombohedral phase to have lower total energy and slightly larger gaps but to present a less significant distortion of the bandstructure than the edge-sharing octahedral phases, such as the yellow phase in CsSnI3. The corresponding silicon based compounds have not yet been synthesized and therefore our estimates are less certain but indicate a small gap for cubic CsSiI₃ and CsSiBr₃of about 0.2±0.2 eV and 0.8±0.6 eV for CsSiCl₃. The intrinsic stability of the Si compounds is discussed.

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Research Organization:: Case Western Reserve Univ., Cleveland, OH (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0008933

OSTI ID:: 1591890

Alternate ID(s):: OSTI ID: 1254217

Journal Information:: Physical Review B, Vol. 93, Issue 19; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 115 works

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