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Novel hybrid semiconducting lead and tin halide perovskites with saturated heterocyclic cations (CH 2 ) n PH 2 + and (CH 2 ) n SH + , (n=2–6) : Ab initio study. / Kevorkyants, R.; Emeline, A. V.; Bahnemann, D. W.

In: Materials Chemistry and Physics, Vol. 229, 01.05.2019, p. 387-391.

Research output: Contribution to journal › Article › peer-review

Harvard

Kevorkyants, R, Emeline, AV & Bahnemann, DW 2019, 'Novel hybrid semiconducting lead and tin halide perovskites with saturated heterocyclic cations (CH 2 ) n PH 2 + and (CH 2 ) n SH + , (n=2–6): Ab initio study', Materials Chemistry and Physics, vol. 229, pp. 387-391. https://doi.org/10.1016/j.matchemphys.2019.03.030

APA

Kevorkyants, R., Emeline, A. V., & Bahnemann, D. W. (2019). Novel hybrid semiconducting lead and tin halide perovskites with saturated heterocyclic cations (CH 2 ) n PH 2 + and (CH 2 ) n SH + , (n=2–6): Ab initio study. Materials Chemistry and Physics, 229, 387-391. https://doi.org/10.1016/j.matchemphys.2019.03.030

Vancouver

Kevorkyants R, Emeline AV, Bahnemann DW. Novel hybrid semiconducting lead and tin halide perovskites with saturated heterocyclic cations (CH 2 ) n PH 2 + and (CH 2 ) n SH + , (n=2–6): Ab initio study. Materials Chemistry and Physics. 2019 May 1;229:387-391. https://doi.org/10.1016/j.matchemphys.2019.03.030

Author

Kevorkyants, R. ; Emeline, A. V. ; Bahnemann, D. W. / Novel hybrid semiconducting lead and tin halide perovskites with saturated heterocyclic cations (CH 2 ) n PH 2 + and (CH 2 ) n SH + , (n=2–6) : Ab initio study. In: Materials Chemistry and Physics. 2019 ; Vol. 229. pp. 387-391.

BibTeX

@article{ad1b1508c839496e976e12d20dd5ca68,
title = "Novel hybrid semiconducting lead and tin halide perovskites with saturated heterocyclic cations (CH 2 ) n PH 2 + and (CH 2 ) n SH + , (n=2–6): Ab initio study",
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 {\AA} to 7.71 {\AA} 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, BR, ORGANIC CATIONS, 1ST-PRINCIPLES CALCULATIONS, IODIDE, INORGANIC PEROVSKITES, DYNAMICS, CH3NH3PBI3",
author = "R. Kevorkyants and Emeline, {A. V.} and Bahnemann, {D. W.}",
year = "2019",
month = may,
day = "1",
doi = "10.1016/j.matchemphys.2019.03.030",
language = "English",
volume = "229",
pages = "387--391",
journal = "Materials Chemistry and Physics",
issn = "0254-0584",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Novel hybrid semiconducting lead and tin halide perovskites with saturated heterocyclic cations (CH 2 ) n PH 2 + and (CH 2 ) n SH + , (n=2–6)

T2 - Ab initio study

AU - Kevorkyants, R.

AU - Emeline, A. V.

AU - Bahnemann, D. W.

PY - 2019/5/1

Y1 - 2019/5/1

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

KW - BR

KW - ORGANIC CATIONS

KW - 1ST-PRINCIPLES CALCULATIONS

KW - IODIDE

KW - INORGANIC PEROVSKITES

KW - DYNAMICS

KW - CH3NH3PBI3

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

AN - SCOPUS:85063300407

VL - 229

SP - 387

EP - 391

JO - Materials Chemistry and Physics

JF - Materials Chemistry and Physics

SN - 0254-0584

ER -

ID: 40871425