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Electronic structure and optical properties of noncentrosymmetric LiGaSe2 : Experimental measurements and DFT band structure calculations. / Lavrentyev, A. A.; Gabrelian, B. V.; Vu, V. T. et al.

In: Optical Materials, Vol. 66, 01.04.2017, p. 149-159.

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

Harvard

Lavrentyev, AA, Gabrelian, BV, Vu, VT, Ananchenko, LN, Isaenko, LI, Yelisseyev, AP & Khyzhun, OY 2017, 'Electronic structure and optical properties of noncentrosymmetric LiGaSe2: Experimental measurements and DFT band structure calculations', Optical Materials, vol. 66, pp. 149-159. https://doi.org/10.1016/j.optmat.2017.01.049

APA

Lavrentyev, A. A., Gabrelian, B. V., Vu, V. T., Ananchenko, L. N., Isaenko, L. I., Yelisseyev, A. P., & Khyzhun, O. Y. (2017). Electronic structure and optical properties of noncentrosymmetric LiGaSe2: Experimental measurements and DFT band structure calculations. Optical Materials, 66, 149-159. https://doi.org/10.1016/j.optmat.2017.01.049

Vancouver

Lavrentyev AA, Gabrelian BV, Vu VT, Ananchenko LN, Isaenko LI, Yelisseyev AP et al. Electronic structure and optical properties of noncentrosymmetric LiGaSe2: Experimental measurements and DFT band structure calculations. Optical Materials. 2017 Apr 1;66:149-159. doi: 10.1016/j.optmat.2017.01.049

Author

Lavrentyev, A. A. ; Gabrelian, B. V. ; Vu, V. T. et al. / Electronic structure and optical properties of noncentrosymmetric LiGaSe2 : Experimental measurements and DFT band structure calculations. In: Optical Materials. 2017 ; Vol. 66. pp. 149-159.

BibTeX

@article{961e36f43e7347bd8e57fa0b85320ed2,
title = "Electronic structure and optical properties of noncentrosymmetric LiGaSe2: Experimental measurements and DFT band structure calculations",
abstract = "We report on measurements of X-ray photoelectron (XP) spectra for pristine and Ar+ ion-irradiated surfaces of LiGaSe2 single crystal grown by Bridgman-Stockbarger method. Electronic structure of the LiGaSe2 compound is studied from a theoretical and experimental viewpoint. In particular, total and partial densities of states of LiGaSe2 are investigated by density functional theory (DFT) calculations employing the augmented plane wave + local orbitals (APW + lo) method and they are verified by data of X-ray spectroscopy measurements. The DFT calculations indicate that the main contributors to the valence band of LiGaSe2 are the Se 4p states, which contribute mainly at the top and in the upper portion of the valence band, with also essential contributions of these states in the lower portion of the band. Other substantial contributions to the valence band of LiGaSe2 emerge from the Ga 4s and Ga 4p states contributing mainly at the lower ant upper portions of the valence band, respectively. With respect to the conduction band, the calculations indicate that its bottom is composed mainly from contributions of the unoccupied Ga s and Se p states. The present calculations are confirmed experimentally when comparing the XP valence-band spectrum of the LiGaS2 single crystal on a common energy scale with the X-ray emission bands representing the energy distribution of the Ga 4p and Se 4p states. Measurements of the fundamental absorption edges at room temperature reveal that bandgap value, Eg, of LiGaSe2 is equal to 3.47 eV and the Eg value increases up to 3.66 eV when decreasing temperature to 80 K. The main optical characteristics of the LiGaSe2 compound are clarified by the DFT calculations.",
keywords = "Electronic structure, Optical properties, Semiconductors, X-ray emission spectroscopy, X-ray photoelectron spectroscopy, TEMPERATURE-DEPENDENCE, SUSCEPTIBILITIES, MID-IR, LIGAX2 X, CHALCOGENIDES, SINGLE-CRYSTAL, SE, RAY SPECTROSCOPY MEASUREMENTS, 1ST-PRINCIPLES, GROWTH",
author = "Lavrentyev, {A. A.} and Gabrelian, {B. V.} and Vu, {V. T.} and Ananchenko, {L. N.} and Isaenko, {L. I.} and Yelisseyev, {A. P.} and Khyzhun, {O. Y.}",
year = "2017",
month = apr,
day = "1",
doi = "10.1016/j.optmat.2017.01.049",
language = "English",
volume = "66",
pages = "149--159",
journal = "Optical Materials",
issn = "0925-3467",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Electronic structure and optical properties of noncentrosymmetric LiGaSe2

T2 - Experimental measurements and DFT band structure calculations

AU - Lavrentyev, A. A.

AU - Gabrelian, B. V.

AU - Vu, V. T.

AU - Ananchenko, L. N.

AU - Isaenko, L. I.

AU - Yelisseyev, A. P.

AU - Khyzhun, O. Y.

PY - 2017/4/1

Y1 - 2017/4/1

N2 - We report on measurements of X-ray photoelectron (XP) spectra for pristine and Ar+ ion-irradiated surfaces of LiGaSe2 single crystal grown by Bridgman-Stockbarger method. Electronic structure of the LiGaSe2 compound is studied from a theoretical and experimental viewpoint. In particular, total and partial densities of states of LiGaSe2 are investigated by density functional theory (DFT) calculations employing the augmented plane wave + local orbitals (APW + lo) method and they are verified by data of X-ray spectroscopy measurements. The DFT calculations indicate that the main contributors to the valence band of LiGaSe2 are the Se 4p states, which contribute mainly at the top and in the upper portion of the valence band, with also essential contributions of these states in the lower portion of the band. Other substantial contributions to the valence band of LiGaSe2 emerge from the Ga 4s and Ga 4p states contributing mainly at the lower ant upper portions of the valence band, respectively. With respect to the conduction band, the calculations indicate that its bottom is composed mainly from contributions of the unoccupied Ga s and Se p states. The present calculations are confirmed experimentally when comparing the XP valence-band spectrum of the LiGaS2 single crystal on a common energy scale with the X-ray emission bands representing the energy distribution of the Ga 4p and Se 4p states. Measurements of the fundamental absorption edges at room temperature reveal that bandgap value, Eg, of LiGaSe2 is equal to 3.47 eV and the Eg value increases up to 3.66 eV when decreasing temperature to 80 K. The main optical characteristics of the LiGaSe2 compound are clarified by the DFT calculations.

AB - We report on measurements of X-ray photoelectron (XP) spectra for pristine and Ar+ ion-irradiated surfaces of LiGaSe2 single crystal grown by Bridgman-Stockbarger method. Electronic structure of the LiGaSe2 compound is studied from a theoretical and experimental viewpoint. In particular, total and partial densities of states of LiGaSe2 are investigated by density functional theory (DFT) calculations employing the augmented plane wave + local orbitals (APW + lo) method and they are verified by data of X-ray spectroscopy measurements. The DFT calculations indicate that the main contributors to the valence band of LiGaSe2 are the Se 4p states, which contribute mainly at the top and in the upper portion of the valence band, with also essential contributions of these states in the lower portion of the band. Other substantial contributions to the valence band of LiGaSe2 emerge from the Ga 4s and Ga 4p states contributing mainly at the lower ant upper portions of the valence band, respectively. With respect to the conduction band, the calculations indicate that its bottom is composed mainly from contributions of the unoccupied Ga s and Se p states. The present calculations are confirmed experimentally when comparing the XP valence-band spectrum of the LiGaS2 single crystal on a common energy scale with the X-ray emission bands representing the energy distribution of the Ga 4p and Se 4p states. Measurements of the fundamental absorption edges at room temperature reveal that bandgap value, Eg, of LiGaSe2 is equal to 3.47 eV and the Eg value increases up to 3.66 eV when decreasing temperature to 80 K. The main optical characteristics of the LiGaSe2 compound are clarified by the DFT calculations.

KW - Electronic structure

KW - Optical properties

KW - Semiconductors

KW - X-ray emission spectroscopy

KW - X-ray photoelectron spectroscopy

KW - TEMPERATURE-DEPENDENCE

KW - SUSCEPTIBILITIES

KW - MID-IR

KW - LIGAX2 X

KW - CHALCOGENIDES

KW - SINGLE-CRYSTAL

KW - SE

KW - RAY SPECTROSCOPY MEASUREMENTS

KW - 1ST-PRINCIPLES

KW - GROWTH

UR - http://www.scopus.com/inward/record.url?scp=85012050278&partnerID=8YFLogxK

U2 - 10.1016/j.optmat.2017.01.049

DO - 10.1016/j.optmat.2017.01.049

M3 - Article

AN - SCOPUS:85012050278

VL - 66

SP - 149

EP - 159

JO - Optical Materials

JF - Optical Materials

SN - 0925-3467

ER -

ID: 10036817