Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
DFT study and XPS measurements elucidating the electronic and optical properties of KPb2Cl5. / Vu, Tuan V.; Lavrentyev, A. A.; Gabrelian, B. V. и др.
в: Optical Materials, Том 102, 109793, 04.2020.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - DFT study and XPS measurements elucidating the electronic and optical properties of KPb2Cl5
AU - Vu, Tuan V.
AU - Lavrentyev, A. A.
AU - Gabrelian, B. V.
AU - Vo, Dat D.
AU - Pham, Khang D.
AU - Denysyuk, N. M.
AU - Isaenko, L. I.
AU - Tarasova, A. Y.
AU - Khyzhun, O. Y.
PY - 2020/4
Y1 - 2020/4
N2 - We report on a complex study employing both theoretical and experimental methods with the aim of detailed elucidating the electronic and optical properties of potassium lead chloride, KPb2Cl5. In particular, we employ possibilities of X-ray photoelectron spectroscopy (XPS) to measure for an optical quality KPb2Cl5 crystal the binding energies of the core-level electrons as well as to elucidate the peculiarity of the energy distribution of the valence electrons associated with the atoms composing the compound under study. The XPS data reveal low hygroscopicity of the KPb2Cl5 crystal and minor transformation of the Pb2+ ions to Pb0 under treatment of the crystal surface with middle-energy Ar+ bombardment. Furthermore, in the present work we apply different approaches for exchange–correlation potential to find how different factors affect the theoretical curve of total density of states in comparison with the valence-band XPS spectrum. The Tran–Blaha modified Becke–Johnson (TB-mBJ) potential, including spin–orbital effect and the Coulomb repulsion (Hubbard parameter U), is found to give the most reliable theoretical electronic structure of KPb2Cl5. Based on these findings, detailed studies on the occupation of the valence and conduction bands by electronic states associated with the atoms composing the KPb2Cl5 compound as well as on the optical properties are performed in the present work.
AB - We report on a complex study employing both theoretical and experimental methods with the aim of detailed elucidating the electronic and optical properties of potassium lead chloride, KPb2Cl5. In particular, we employ possibilities of X-ray photoelectron spectroscopy (XPS) to measure for an optical quality KPb2Cl5 crystal the binding energies of the core-level electrons as well as to elucidate the peculiarity of the energy distribution of the valence electrons associated with the atoms composing the compound under study. The XPS data reveal low hygroscopicity of the KPb2Cl5 crystal and minor transformation of the Pb2+ ions to Pb0 under treatment of the crystal surface with middle-energy Ar+ bombardment. Furthermore, in the present work we apply different approaches for exchange–correlation potential to find how different factors affect the theoretical curve of total density of states in comparison with the valence-band XPS spectrum. The Tran–Blaha modified Becke–Johnson (TB-mBJ) potential, including spin–orbital effect and the Coulomb repulsion (Hubbard parameter U), is found to give the most reliable theoretical electronic structure of KPb2Cl5. Based on these findings, detailed studies on the occupation of the valence and conduction bands by electronic states associated with the atoms composing the KPb2Cl5 compound as well as on the optical properties are performed in the present work.
KW - Band-structure calculations
KW - Electronic band structure
KW - Optical materials
KW - Optical properties
KW - X-ray photoelectron spectroscopy
KW - KPB2BR5
KW - TEMPERATURE-DEPENDENCE
KW - CRYSTAL-STRUCTURE
KW - LASER
KW - NEODYMIUM
KW - BAND-STRUCTURE
KW - FEATURES
KW - ABSORPTION
KW - DENSITY-FUNCTIONAL THEORY
KW - PHOTOELECTRON-SPECTROSCOPY
UR - http://www.scopus.com/inward/record.url?scp=85080135922&partnerID=8YFLogxK
U2 - 10.1016/j.optmat.2020.109793
DO - 10.1016/j.optmat.2020.109793
M3 - Article
AN - SCOPUS:85080135922
VL - 102
JO - Optical Materials
JF - Optical Materials
SN - 0925-3467
M1 - 109793
ER -
ID: 23666892