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Growth of a novel K0.4Rb0.6Pb2Cl5 crystal and theoretical and experimental studies of its electronic and optical properties. / Khyzhun, O. Y.; Vu, Tuan V.; Lavrentyev, A. A. et al.

In: Optical Materials, Vol. 124, 112050, 02.2022.

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

Harvard

Khyzhun, OY, Vu, TV, Lavrentyev, AA, Gabrelian, BV, Denysyuk, NM, Isaenko, LI, Molokeev, MS, Goloshumova, AA & Tarasova, AY 2022, 'Growth of a novel K0.4Rb0.6Pb2Cl5 crystal and theoretical and experimental studies of its electronic and optical properties', Optical Materials, vol. 124, 112050. https://doi.org/10.1016/j.optmat.2022.112050

APA

Khyzhun, O. Y., Vu, T. V., Lavrentyev, A. A., Gabrelian, B. V., Denysyuk, N. M., Isaenko, L. I., Molokeev, M. S., Goloshumova, A. A., & Tarasova, A. Y. (2022). Growth of a novel K0.4Rb0.6Pb2Cl5 crystal and theoretical and experimental studies of its electronic and optical properties. Optical Materials, 124, [112050]. https://doi.org/10.1016/j.optmat.2022.112050

Vancouver

Khyzhun OY, Vu TV, Lavrentyev AA, Gabrelian BV, Denysyuk NM, Isaenko LI et al. Growth of a novel K0.4Rb0.6Pb2Cl5 crystal and theoretical and experimental studies of its electronic and optical properties. Optical Materials. 2022 Feb;124:112050. doi: 10.1016/j.optmat.2022.112050

Author

Khyzhun, O. Y. ; Vu, Tuan V. ; Lavrentyev, A. A. et al. / Growth of a novel K0.4Rb0.6Pb2Cl5 crystal and theoretical and experimental studies of its electronic and optical properties. In: Optical Materials. 2022 ; Vol. 124.

BibTeX

@article{fd7c0e4772f0449f82b100db327861be,
title = "Growth of a novel K0.4Rb0.6Pb2Cl5 crystal and theoretical and experimental studies of its electronic and optical properties",
abstract = "We report on successful growth by Bridgman method of an optical quality K0.4Rb0.6Pb2Cl5 crystal and determination of its crystal structure and electronic and optical properties. In particular, the present results indicate that the K0.4Rb0.6Pb2Cl5 crystal crystallizes in monoclinic space group P21/c, with the unit-cell parameters as follows: a = 8.9484(2) {\AA}, b = 7.9802(2) {\AA}, c = 12.5359 {\AA}, and β = 90.1220(10)°. For the K0.4Rb0.6Pb2Cl5 crystal, we use X-ray photoelectron spectroscopy (XPS) to measure binding energies of the core-level electrons for constituting atoms and to reveal the energy distribution of the valence electronic states. Our XPS measurements indicate very low hygroscopicity of the K0.4Rb0.6Pb2Cl5 crystal surface and partial alteration from Pb2+ ions to Pb0 when using bombardment with 3 kV Ar + ions. To find peculiarities of filling the valence band and the conduction band of the K0.4Rb0.6Pb2Cl5 crystal by partial densities of electronic states associated with the composing atoms, we apply different approaches for exchange-correlation potential using model K0.5Rb0.5Pb2Cl5 solid solution. We have found that the finest agreement of the experimental and theoretical data is derived when in the calculating procedure we use Tran-Blaha modified Becke-Johnson (TB-mBJ) potential involving spin-orbit coupling and the Hubbard parameter U (TB-mBJ + U + SOC approach). The present theoretical TB-mBJ + U + SOC results predict that K0.5Rb0.5Pb2Cl5 is a non-direct material with energy band gap of 4.167 eV. The optical properties of K0.5Rb0.5Pb2Cl5 are elucidated theoretically in detail based on first-principles calculations within the TB-mBJ + U + SOC model.",
keywords = "Ab initio calculations, Crystal growth, Electronic structure, Optical properties, X-ray photoelectron spectroscopy",
author = "Khyzhun, {O. Y.} and Vu, {Tuan V.} and Lavrentyev, {A. A.} and Gabrelian, {B. V.} and Denysyuk, {N. M.} and Isaenko, {L. I.} and Molokeev, {M. S.} and Goloshumova, {A. A.} and Tarasova, {A. Y.}",
note = "Funding Information: This work was supported by the Ministry of Education and Science of the Russian Federation , grant FSUS-2020-0036 , and was partly performed on the state assignment of IGM SB RAS. The X-ray single crystal data were derived using the analytical equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center {"}Krasnoyarsk Science Center SB RAS{"}. Publisher Copyright: {\textcopyright} 2022 Elsevier B.V.",
year = "2022",
month = feb,
doi = "10.1016/j.optmat.2022.112050",
language = "English",
volume = "124",
journal = "Optical Materials",
issn = "0925-3467",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Growth of a novel K0.4Rb0.6Pb2Cl5 crystal and theoretical and experimental studies of its electronic and optical properties

AU - Khyzhun, O. Y.

AU - Vu, Tuan V.

AU - Lavrentyev, A. A.

AU - Gabrelian, B. V.

AU - Denysyuk, N. M.

AU - Isaenko, L. I.

AU - Molokeev, M. S.

AU - Goloshumova, A. A.

AU - Tarasova, A. Y.

N1 - Funding Information: This work was supported by the Ministry of Education and Science of the Russian Federation , grant FSUS-2020-0036 , and was partly performed on the state assignment of IGM SB RAS. The X-ray single crystal data were derived using the analytical equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center "Krasnoyarsk Science Center SB RAS". Publisher Copyright: © 2022 Elsevier B.V.

PY - 2022/2

Y1 - 2022/2

N2 - We report on successful growth by Bridgman method of an optical quality K0.4Rb0.6Pb2Cl5 crystal and determination of its crystal structure and electronic and optical properties. In particular, the present results indicate that the K0.4Rb0.6Pb2Cl5 crystal crystallizes in monoclinic space group P21/c, with the unit-cell parameters as follows: a = 8.9484(2) Å, b = 7.9802(2) Å, c = 12.5359 Å, and β = 90.1220(10)°. For the K0.4Rb0.6Pb2Cl5 crystal, we use X-ray photoelectron spectroscopy (XPS) to measure binding energies of the core-level electrons for constituting atoms and to reveal the energy distribution of the valence electronic states. Our XPS measurements indicate very low hygroscopicity of the K0.4Rb0.6Pb2Cl5 crystal surface and partial alteration from Pb2+ ions to Pb0 when using bombardment with 3 kV Ar + ions. To find peculiarities of filling the valence band and the conduction band of the K0.4Rb0.6Pb2Cl5 crystal by partial densities of electronic states associated with the composing atoms, we apply different approaches for exchange-correlation potential using model K0.5Rb0.5Pb2Cl5 solid solution. We have found that the finest agreement of the experimental and theoretical data is derived when in the calculating procedure we use Tran-Blaha modified Becke-Johnson (TB-mBJ) potential involving spin-orbit coupling and the Hubbard parameter U (TB-mBJ + U + SOC approach). The present theoretical TB-mBJ + U + SOC results predict that K0.5Rb0.5Pb2Cl5 is a non-direct material with energy band gap of 4.167 eV. The optical properties of K0.5Rb0.5Pb2Cl5 are elucidated theoretically in detail based on first-principles calculations within the TB-mBJ + U + SOC model.

AB - We report on successful growth by Bridgman method of an optical quality K0.4Rb0.6Pb2Cl5 crystal and determination of its crystal structure and electronic and optical properties. In particular, the present results indicate that the K0.4Rb0.6Pb2Cl5 crystal crystallizes in monoclinic space group P21/c, with the unit-cell parameters as follows: a = 8.9484(2) Å, b = 7.9802(2) Å, c = 12.5359 Å, and β = 90.1220(10)°. For the K0.4Rb0.6Pb2Cl5 crystal, we use X-ray photoelectron spectroscopy (XPS) to measure binding energies of the core-level electrons for constituting atoms and to reveal the energy distribution of the valence electronic states. Our XPS measurements indicate very low hygroscopicity of the K0.4Rb0.6Pb2Cl5 crystal surface and partial alteration from Pb2+ ions to Pb0 when using bombardment with 3 kV Ar + ions. To find peculiarities of filling the valence band and the conduction band of the K0.4Rb0.6Pb2Cl5 crystal by partial densities of electronic states associated with the composing atoms, we apply different approaches for exchange-correlation potential using model K0.5Rb0.5Pb2Cl5 solid solution. We have found that the finest agreement of the experimental and theoretical data is derived when in the calculating procedure we use Tran-Blaha modified Becke-Johnson (TB-mBJ) potential involving spin-orbit coupling and the Hubbard parameter U (TB-mBJ + U + SOC approach). The present theoretical TB-mBJ + U + SOC results predict that K0.5Rb0.5Pb2Cl5 is a non-direct material with energy band gap of 4.167 eV. The optical properties of K0.5Rb0.5Pb2Cl5 are elucidated theoretically in detail based on first-principles calculations within the TB-mBJ + U + SOC model.

KW - Ab initio calculations

KW - Crystal growth

KW - Electronic structure

KW - Optical properties

KW - X-ray photoelectron spectroscopy

UR - http://www.scopus.com/inward/record.url?scp=85123854103&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/c4dee8e4-7026-3ea8-916c-2de06ca6a3c4/

U2 - 10.1016/j.optmat.2022.112050

DO - 10.1016/j.optmat.2022.112050

M3 - Article

AN - SCOPUS:85123854103

VL - 124

JO - Optical Materials

JF - Optical Materials

SN - 0925-3467

M1 - 112050

ER -

ID: 35393503