Research output: Contribution to journal › Article › peer-review
Optical and electronic properties of lithium thiogallate (LiGaS2) : Experiment and theory. / Vu, Tuan V.; Lavrentyev, A. A.; Gabrelian, B. V. et al.
In: RSC Advances, Vol. 10, No. 45, 01.07.2020, p. 26843-26852.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Optical and electronic properties of lithium thiogallate (LiGaS2)
T2 - Experiment and theory
AU - Vu, Tuan V.
AU - Lavrentyev, A. A.
AU - Gabrelian, B. V.
AU - Vo, Dat D.
AU - Khang, Pham D.
AU - Isaenko, L. I.
AU - Lobanov, S. I.
AU - Kurus', A. F.
AU - Khyzhun, O. Y.
N1 - This journal is © The Royal Society of Chemistry.
PY - 2020/7/1
Y1 - 2020/7/1
N2 - We report the relation between the optical properties and electronic structure of lithium thiogallate (LiGaS2) by performing XPS and XES measurements and theoretical calculations. According to the XPS measurements, the LiGaS2 crystals grown by the Bridgman-Stockbarger method possess promising optical qualities, low hygroscopicity and high stability upon middle-energy Ar+-ion irradiation. The difference in the LiGaS2 band gaps obtained by theoretical calculations and experimental measurements was, for the first time, reduced down to 0.27 eV by applying the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential where the Coulomb repulsion was considered by introducing Hubbard parameter, U. The TB-mBJ+U method also reproduces the XPS spectrum well. The TB-mBJ+U band-structure calculations of LiGaS2 are found to be in good agreement with the XPS and XES experimental data. The accurate electronic structure of LiGaS2 allows further investigation of the optical properties. The relation between the photoluminescence of LiGaS2 and its electronic structure was revealed. Moreover, the theoretical results show the possibility of emissions at higher energy levels in LiGaS2, that has not been measured in experiments yet. Good phase-matching of LiGaS2 was expected to occur at energy levels of 5, 6, 6.2, 7, 7.2, and 8 eV. This journal is
AB - We report the relation between the optical properties and electronic structure of lithium thiogallate (LiGaS2) by performing XPS and XES measurements and theoretical calculations. According to the XPS measurements, the LiGaS2 crystals grown by the Bridgman-Stockbarger method possess promising optical qualities, low hygroscopicity and high stability upon middle-energy Ar+-ion irradiation. The difference in the LiGaS2 band gaps obtained by theoretical calculations and experimental measurements was, for the first time, reduced down to 0.27 eV by applying the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential where the Coulomb repulsion was considered by introducing Hubbard parameter, U. The TB-mBJ+U method also reproduces the XPS spectrum well. The TB-mBJ+U band-structure calculations of LiGaS2 are found to be in good agreement with the XPS and XES experimental data. The accurate electronic structure of LiGaS2 allows further investigation of the optical properties. The relation between the photoluminescence of LiGaS2 and its electronic structure was revealed. Moreover, the theoretical results show the possibility of emissions at higher energy levels in LiGaS2, that has not been measured in experiments yet. Good phase-matching of LiGaS2 was expected to occur at energy levels of 5, 6, 6.2, 7, 7.2, and 8 eV. This journal is
KW - DENSITY-FUNCTIONAL THEORY
KW - PHASE-MATCHING PROPERTIES
KW - MID-IR
KW - DFT CALCULATIONS
KW - SINGLE-CRYSTALS
KW - BAND-GAP
KW - GROWTH
KW - SE
KW - SPECTROSCOPY
KW - TE
UR - http://www.scopus.com/inward/record.url?scp=85089429346&partnerID=8YFLogxK
U2 - 10.1039/d0ra03280h
DO - 10.1039/d0ra03280h
M3 - Article
C2 - 35515775
AN - SCOPUS:85089429346
VL - 10
SP - 26843
EP - 26852
JO - RSC Advances
JF - RSC Advances
SN - 2046-2069
IS - 45
ER -
ID: 24983892