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Specific Peculiarities of the Electronic Structure of SrPb 3 Br 8 As Evidenced from First-Principles DFT Band-Structure Calculations. / Khyzhun, O. Y.; Bekenev, V. L.; Denysyuk, N. M. et al.

In: Journal of Electronic Materials, Vol. 48, No. 5, 01.01.2019, p. 3059-3068.

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Khyzhun OY, Bekenev VL, Denysyuk NM, Isaenko LI, Yelisseyev AP, Goloshumova AA et al. Specific Peculiarities of the Electronic Structure of SrPb 3 Br 8 As Evidenced from First-Principles DFT Band-Structure Calculations. Journal of Electronic Materials. 2019 Jan 1;48(5):3059-3068. doi: 10.1007/s11664-019-07078-w

Author

Khyzhun, O. Y. ; Bekenev, V. L. ; Denysyuk, N. M. et al. / Specific Peculiarities of the Electronic Structure of SrPb 3 Br 8 As Evidenced from First-Principles DFT Band-Structure Calculations. In: Journal of Electronic Materials. 2019 ; Vol. 48, No. 5. pp. 3059-3068.

BibTeX

@article{ce197220e5f14cf38e2d3c2bb1cde39d,
title = "Specific Peculiarities of the Electronic Structure of SrPb 3 Br 8 As Evidenced from First-Principles DFT Band-Structure Calculations",
abstract = " We report data of band-structure calculations based on density functional theory (DFT) of ternary strontium lead bromide, SrPb 3 Br 8 , a prospective scintillation and optoelectronic material. Similar band-structure calculations are made also for the isostructural lead dibromide, PbBr 2 . The present DFT calculations reveal the similarity of the main electronic contributors to the valence-band region for both bromides. In particular, Br 4p states are the principal contributors to the upper portion of the valence band, while its bottom is dominated by Pb 6s states in SrPb 3 Br 8 and PbBr 2 . However, the main contributors at the bottom of the conduction band are the unoccupied Br 4p and Pb 5p states in the case of SrPb 3 Br 8 and PbBr 2 , respectively. Some substantial contributions of the electronic states associated with strontium atoms are detected in the central and upper portions of the valence band, while the unoccupied Sr d states at the bottom of the conduction band of SrPb 3 Br 8 . The calculations indicate that the SrPb 3 Br 8 and PbBr 2 bromides are indirect-gap semiconductors with band gaps of 3.05 eV and 3.14 eV, respectively. The theoretical data of band-structure calculations of SrPb 3 Br 8 and PbBr 2 are confirmed experimentally by measurements of the transmission spectra of these bromides. ",
keywords = "ab initio calculations, electronic structure, optoelectronic materials, Semiconductors, x-ray photoelectron spectroscopy, KPB2BR5, KPB2CL5, XES, OPTICAL-PROPERTIES, NEODYMIUM, RBPB2BR5, X-RAY PHOTOELECTRON, SPECTROSCOPY, CRYSTAL-GROWTH, XPS",
author = "Khyzhun, {O. Y.} and Bekenev, {V. L.} and Denysyuk, {N. M.} and Isaenko, {L. I.} and Yelisseyev, {A. P.} and Goloshumova, {A. A.} and Tarasova, {A. Y.}",
year = "2019",
month = jan,
day = "1",
doi = "10.1007/s11664-019-07078-w",
language = "English",
volume = "48",
pages = "3059--3068",
journal = "Journal of Electronic Materials",
issn = "0361-5235",
publisher = "Springer New York",
number = "5",

}

RIS

TY - JOUR

T1 - Specific Peculiarities of the Electronic Structure of SrPb 3 Br 8 As Evidenced from First-Principles DFT Band-Structure Calculations

AU - Khyzhun, O. Y.

AU - Bekenev, V. L.

AU - Denysyuk, N. M.

AU - Isaenko, L. I.

AU - Yelisseyev, A. P.

AU - Goloshumova, A. A.

AU - Tarasova, A. Y.

PY - 2019/1/1

Y1 - 2019/1/1

N2 - We report data of band-structure calculations based on density functional theory (DFT) of ternary strontium lead bromide, SrPb 3 Br 8 , a prospective scintillation and optoelectronic material. Similar band-structure calculations are made also for the isostructural lead dibromide, PbBr 2 . The present DFT calculations reveal the similarity of the main electronic contributors to the valence-band region for both bromides. In particular, Br 4p states are the principal contributors to the upper portion of the valence band, while its bottom is dominated by Pb 6s states in SrPb 3 Br 8 and PbBr 2 . However, the main contributors at the bottom of the conduction band are the unoccupied Br 4p and Pb 5p states in the case of SrPb 3 Br 8 and PbBr 2 , respectively. Some substantial contributions of the electronic states associated with strontium atoms are detected in the central and upper portions of the valence band, while the unoccupied Sr d states at the bottom of the conduction band of SrPb 3 Br 8 . The calculations indicate that the SrPb 3 Br 8 and PbBr 2 bromides are indirect-gap semiconductors with band gaps of 3.05 eV and 3.14 eV, respectively. The theoretical data of band-structure calculations of SrPb 3 Br 8 and PbBr 2 are confirmed experimentally by measurements of the transmission spectra of these bromides.

AB - We report data of band-structure calculations based on density functional theory (DFT) of ternary strontium lead bromide, SrPb 3 Br 8 , a prospective scintillation and optoelectronic material. Similar band-structure calculations are made also for the isostructural lead dibromide, PbBr 2 . The present DFT calculations reveal the similarity of the main electronic contributors to the valence-band region for both bromides. In particular, Br 4p states are the principal contributors to the upper portion of the valence band, while its bottom is dominated by Pb 6s states in SrPb 3 Br 8 and PbBr 2 . However, the main contributors at the bottom of the conduction band are the unoccupied Br 4p and Pb 5p states in the case of SrPb 3 Br 8 and PbBr 2 , respectively. Some substantial contributions of the electronic states associated with strontium atoms are detected in the central and upper portions of the valence band, while the unoccupied Sr d states at the bottom of the conduction band of SrPb 3 Br 8 . The calculations indicate that the SrPb 3 Br 8 and PbBr 2 bromides are indirect-gap semiconductors with band gaps of 3.05 eV and 3.14 eV, respectively. The theoretical data of band-structure calculations of SrPb 3 Br 8 and PbBr 2 are confirmed experimentally by measurements of the transmission spectra of these bromides.

KW - ab initio calculations

KW - electronic structure

KW - optoelectronic materials

KW - Semiconductors

KW - x-ray photoelectron spectroscopy

KW - KPB2BR5

KW - KPB2CL5

KW - XES

KW - OPTICAL-PROPERTIES

KW - NEODYMIUM

KW - RBPB2BR5

KW - X-RAY PHOTOELECTRON

KW - SPECTROSCOPY

KW - CRYSTAL-GROWTH

KW - XPS

UR - http://www.scopus.com/inward/record.url?scp=85062042420&partnerID=8YFLogxK

U2 - 10.1007/s11664-019-07078-w

DO - 10.1007/s11664-019-07078-w

M3 - Article

AN - SCOPUS:85062042420

VL - 48

SP - 3059

EP - 3068

JO - Journal of Electronic Materials

JF - Journal of Electronic Materials

SN - 0361-5235

IS - 5

ER -

ID: 18622400