Crystal structure, stability, and optoelectronic properties of the organic-inorganic wide-band-gap perovskite <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>CH</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>NH</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>BaI</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> : Candidate for transparent conductor applications

W2345160439 · 수집 2026-10-04 18:12:25

T11878 Solid-state spectroscopy and crystallography

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Structural stability, electronic structure, and optical properties of ${\mathrm{CH}}_{3}{\mathrm{NH}}_{3}{\mathrm{BaI}}_{3}$ hybrid perovskite are examined from theory as well as experiment. Solution-processed thin films of ${\mathrm{CH}}_{3}{\mathrm{NH}}_{3}{\mathrm{BaI}}_{3}$ exhibited a high transparency in the wavelength range of 400--825 nm (1.5--3.1 eV for which the photon current density is highest in the solar spectrum) which essentially justifies a high band gap of 4 eV obtained by theoretical estimation. Also, the x-ray diffraction patterns of the thin films match well with the ${00l}$ peaks of the simulated pattern obtained from the relaxed unit cell of ${\mathrm{CH}}_{3}{\mathrm{NH}}_{3}{\mathrm{BaI}}_{3}$, crystallizing in the $I4/mcm$ space group, with lattice parameters, $a=9.30$ \AA{}, $c=13.94$ \AA{}. Atom projected density of state and band structure calculations reveal the conduction and valence band edges to be comprised primarily of barium $d$ orbitals and iodine $p$ orbitals, respectively. The larger band gap of ${\mathrm{CH}}_{3}{\mathrm{NH}}_{3}{\mathrm{BaI}}_{3}$ compared to ${\mathrm{CH}}_{3}{\mathrm{NH}}_{3}{\mathrm{PbI}}_{3}$ can be attributed to the lower electronegativity coupled with the lack of $d$ orbitals in the valence band of ${\mathrm{Ba}}^{2+}$. A more detailed analysis reveals the excellent chemical and mechanical stability of ${\mathrm{CH}}_{3}{\mathrm{NH}}_{3}{\mathrm{BaI}}_{3}$ against humidity, unlike its lead halide counterpart, which degrades under such conditions. We propose La to be a suitable dopant to make this compound a promising candidate for transparent conductor applications, especially for all perovskite solar cells. This claim is supported by our calculated results on charge concentration, effective mass, and vacancy formation energies.

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