Details
| Original language | English |
|---|---|
| Article number | 109819 |
| Journal | Computational materials science |
| Volume | 183 |
| Early online date | 29 May 2020 |
| Publication status | Published - Oct 2020 |
Abstract
We present DFT study on hypothetical 3D all-inorganic metal halide perovskites CsBiPbX 6 (X = Cl, Br, I). According to the calculations, the perovskites form cubic, orthorhombic, monoclinic, and trigonal phases which are all direct bandgap semiconductors. Typical of metal halide perovskites, valence bands of the considered species are composed of halide anions’ occupied p-orbitals. Their conduction bands contain about equal contributions from vacant p-orbitals of both Bi 3+ and Pb 2+ cations. Electronic bandgaps of the studied perovskites range from 1.05 eV to 2.10 eV, whereas estimated optical bandgaps of their cubic F43m phase equal 1.50 eV (CsBiPbI 6), 1.87 eV (CsBiPbBr 6), and 2.40 eV (CsBiPbCl 6). The perovskites’ electronic properties can be fine-tuned by mixing of halide anions. Mixed-halides CsBiPbBr nI (6-n), (n = 1–5) are considered here as an example. Majority of these compounds are direct bandgap semiconductor as well with electronic bandgaps falling in the range [1.08–1.72] eV. Their optical bandgaps are expected to exceed the corresponding electronic ones by a few tenths of an electronvolt. Owing to relatively low lead content, direct electronic transitions, and remarkable tunability of electronic properties the proposed materials may find applications in photovoltaics.
Keywords
- Crystal structure, DFT, Electronic properties, Metal halide perovskites, Photovoltaics
ASJC Scopus subject areas
- Computer Science(all)
- General Computer Science
- Chemistry(all)
- General Chemistry
- Materials Science(all)
- General Materials Science
- Engineering(all)
- Mechanics of Materials
- Physics and Astronomy(all)
- General Physics and Astronomy
- Mathematics(all)
- Computational Mathematics
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In: Computational materials science, Vol. 183, 109819, 10.2020.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Novel 3D photoactive direct bandgap perovskites CsBiPbX6
T2 - Ab initio structure and electronic properties
AU - Kevorkyants, R.
AU - Bahnemann, D.W.
AU - Emeline, A.V.
N1 - Funding Information: The authors acknowledge St. Petersburg State University for the research grant (Pure ID 39054581). The authors also thank the Center for Computational Resources of St. Petersburg State University (Peterhof campus) for the provided CPU time.
PY - 2020/10
Y1 - 2020/10
N2 - We present DFT study on hypothetical 3D all-inorganic metal halide perovskites CsBiPbX 6 (X = Cl, Br, I). According to the calculations, the perovskites form cubic, orthorhombic, monoclinic, and trigonal phases which are all direct bandgap semiconductors. Typical of metal halide perovskites, valence bands of the considered species are composed of halide anions’ occupied p-orbitals. Their conduction bands contain about equal contributions from vacant p-orbitals of both Bi 3+ and Pb 2+ cations. Electronic bandgaps of the studied perovskites range from 1.05 eV to 2.10 eV, whereas estimated optical bandgaps of their cubic F43m phase equal 1.50 eV (CsBiPbI 6), 1.87 eV (CsBiPbBr 6), and 2.40 eV (CsBiPbCl 6). The perovskites’ electronic properties can be fine-tuned by mixing of halide anions. Mixed-halides CsBiPbBr nI (6-n), (n = 1–5) are considered here as an example. Majority of these compounds are direct bandgap semiconductor as well with electronic bandgaps falling in the range [1.08–1.72] eV. Their optical bandgaps are expected to exceed the corresponding electronic ones by a few tenths of an electronvolt. Owing to relatively low lead content, direct electronic transitions, and remarkable tunability of electronic properties the proposed materials may find applications in photovoltaics.
AB - We present DFT study on hypothetical 3D all-inorganic metal halide perovskites CsBiPbX 6 (X = Cl, Br, I). According to the calculations, the perovskites form cubic, orthorhombic, monoclinic, and trigonal phases which are all direct bandgap semiconductors. Typical of metal halide perovskites, valence bands of the considered species are composed of halide anions’ occupied p-orbitals. Their conduction bands contain about equal contributions from vacant p-orbitals of both Bi 3+ and Pb 2+ cations. Electronic bandgaps of the studied perovskites range from 1.05 eV to 2.10 eV, whereas estimated optical bandgaps of their cubic F43m phase equal 1.50 eV (CsBiPbI 6), 1.87 eV (CsBiPbBr 6), and 2.40 eV (CsBiPbCl 6). The perovskites’ electronic properties can be fine-tuned by mixing of halide anions. Mixed-halides CsBiPbBr nI (6-n), (n = 1–5) are considered here as an example. Majority of these compounds are direct bandgap semiconductor as well with electronic bandgaps falling in the range [1.08–1.72] eV. Their optical bandgaps are expected to exceed the corresponding electronic ones by a few tenths of an electronvolt. Owing to relatively low lead content, direct electronic transitions, and remarkable tunability of electronic properties the proposed materials may find applications in photovoltaics.
KW - Crystal structure
KW - DFT
KW - Electronic properties
KW - Metal halide perovskites
KW - Photovoltaics
UR - http://www.scopus.com/inward/record.url?scp=85085487122&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2020.109819
DO - 10.1016/j.commatsci.2020.109819
M3 - Article
VL - 183
JO - Computational materials science
JF - Computational materials science
SN - 0927-0256
M1 - 109819
ER -