Details
| Original language | English |
|---|---|
| Pages (from-to) | 387-391 |
| Number of pages | 5 |
| Journal | Materials chemistry and physics |
| Volume | 229 |
| Early online date | 11 Mar 2019 |
| Publication status | Published - May 2019 |
Abstract
A series of sixty hitherto unknown cubic lead and tin halide perovskites with the saturated heterocyclic cations (CH 2 ) n PH 2 + and (CH 2 ) n SH + , (n = 2–6) is modeled using periodic DFT approach for the first time. We find that the proposed species are direct bandgap semiconductors with the lattice constants varying from 6.01 Å to 7.71 Å and absorption wavelengths covering the energy range [1.39–5.26] eV. The estimated masses and velocities of charge carriers amount to ∼ m e and ∼10 5 m/s, respectively. Electronic properties of the proposed compounds are compared with that of the previously described lead and tin halide perovskites with the saturated heterocyclic cations (CH 2 ) n NH 2 + and (CH 2 ) n OH + , (n = 2–6). The proposed compounds considerably expand the family of photoactive hybrid metal-halide perovskites.
Keywords
- Crystal structure, DFT, Electronic properties, HOIP, Semiconductors
ASJC Scopus subject areas
- Materials Science(all)
- General Materials Science
- Physics and Astronomy(all)
- Condensed Matter Physics
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In: Materials chemistry and physics, Vol. 229, 05.2019, p. 387-391.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Novel hybrid semiconducting lead and tin halide perovskites with saturated heterocyclic cations (CH2)nPH2+ and (CH2)nSH+, (n=2–6): Ab initio study
AU - Kevorkyants, R.
AU - Emeline, Alexei V.
AU - Bahnemann, Detlef
N1 - Funding information: This work was supported by Saint-Petersburg State University via a research Grant ID 32706707 . The authors also thank the St.Petersburg State University computational center at Peterhof campus for the offered CPU time.
PY - 2019/5
Y1 - 2019/5
N2 - A series of sixty hitherto unknown cubic lead and tin halide perovskites with the saturated heterocyclic cations (CH 2 ) n PH 2 + and (CH 2 ) n SH + , (n = 2–6) is modeled using periodic DFT approach for the first time. We find that the proposed species are direct bandgap semiconductors with the lattice constants varying from 6.01 Å to 7.71 Å and absorption wavelengths covering the energy range [1.39–5.26] eV. The estimated masses and velocities of charge carriers amount to ∼ m e and ∼10 5 m/s, respectively. Electronic properties of the proposed compounds are compared with that of the previously described lead and tin halide perovskites with the saturated heterocyclic cations (CH 2 ) n NH 2 + and (CH 2 ) n OH + , (n = 2–6). The proposed compounds considerably expand the family of photoactive hybrid metal-halide perovskites.
AB - A series of sixty hitherto unknown cubic lead and tin halide perovskites with the saturated heterocyclic cations (CH 2 ) n PH 2 + and (CH 2 ) n SH + , (n = 2–6) is modeled using periodic DFT approach for the first time. We find that the proposed species are direct bandgap semiconductors with the lattice constants varying from 6.01 Å to 7.71 Å and absorption wavelengths covering the energy range [1.39–5.26] eV. The estimated masses and velocities of charge carriers amount to ∼ m e and ∼10 5 m/s, respectively. Electronic properties of the proposed compounds are compared with that of the previously described lead and tin halide perovskites with the saturated heterocyclic cations (CH 2 ) n NH 2 + and (CH 2 ) n OH + , (n = 2–6). The proposed compounds considerably expand the family of photoactive hybrid metal-halide perovskites.
KW - Crystal structure
KW - DFT
KW - Electronic properties
KW - HOIP
KW - Semiconductors
UR - http://www.scopus.com/inward/record.url?scp=85063300407&partnerID=8YFLogxK
U2 - 10.1016/j.matchemphys.2019.03.030
DO - 10.1016/j.matchemphys.2019.03.030
M3 - Article
VL - 229
SP - 387
EP - 391
JO - Materials chemistry and physics
JF - Materials chemistry and physics
SN - 0254-0584
ER -