Electronic Structure and Seebeck Coefficient of the Vanadium-Doped Layered Copper–Chromium Disulfides Научная публикация
| Журнал |
Journal of Surface Investigation: X-Ray, Synchrotron and Neutron Techniques
ISSN: 1027-4510 , E-ISSN: 1819-7094 |
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| Вых. Данные | Год: 2023, Том: 17, Номер: 6, Страницы: 1472-1482 Страниц : 11 DOI: 10.1134/s1027451023060307 | ||||
| Ключевые слова | layered copper–chromium disulfide, cationic substitution, vanadium, x-ray absorption spectroscopy, x-ray emission spectroscopy, density functional theory, finite-difference method for near-edge structure, seebeck coefficient | ||||
| Авторы |
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| Организации |
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Информация о финансировании (2)
| 1 | Министерство науки и высшего образования Российской Федерации (с 15 мая 2018) | FWUZ-2021-0005 (121031700313-8) |
| 2 | Министерство образования и науки Российской Федерации | FWUZ-2021-0002 (121031700315-2) |
Реферат:
The comprehensive experimental and theoretical study of the structure of the valence band and conduction band of vanadium-substituted solid solutions CuCr1 – xVxS2 (x = 0–0.40) is carried out using both quantum chemistry calculations and X-ray absorption and emission spectroscopy. For a detailed analysis of the fine structure of the X-ray emission and absorption spectra, the experimental spectra are corrected for the width of the instrument-distortion function and the width of the internal level. The corrected experimental spectra are compared with the distributions of the partial atomic densities of states of metals and sulfur obtained from quantum-chemical calculations within the framework of density functional theory using the BAND and FDMNES software packages. Comparison of the experimental and theoretical data allows one to interpret changes in the fine structure of the X-ray absorption K-edges and X-ray emission lines of the valence band with an increase in the vanadium concentration. It is shown that after cationic substitution the character of the distribution of occupied and unoccupied states for copper, chromium, and sulfur is similar to that for the initial copper–chromium disulfide. The contribution of vanadium states replaces the contribution of chromium states at the valence-band top and the conduction-band bottom, which causes the metal–insulator transition. Interpretation of the nonmonotonic character of the temperature dependence of the Seebeck coefficient of CuCr1 – xVxS2 solid solutions, obtained for the first time, is carried out using the results of the experimental and theoretical study of the electronic structure
Библиографическая ссылка:
Korotaev E.V.
, Syrokvashin M.M.
, Filatova I.Y.
, Kriventsov V.V.
Electronic Structure and Seebeck Coefficient of the Vanadium-Doped Layered Copper–Chromium Disulfides
Journal of Surface Investigation: X-Ray, Synchrotron and Neutron Techniques. 2023. V.17. N6. P.1472-1482. DOI: 10.1134/s1027451023060307 WOS Scopus РИНЦ CAPlus OpenAlex
Electronic Structure and Seebeck Coefficient of the Vanadium-Doped Layered Copper–Chromium Disulfides
Journal of Surface Investigation: X-Ray, Synchrotron and Neutron Techniques. 2023. V.17. N6. P.1472-1482. DOI: 10.1134/s1027451023060307 WOS Scopus РИНЦ CAPlus OpenAlex
Даты:
| Поступила в редакцию: | 9 апр. 2023 г. |
| Принята к публикации: | 24 июн. 2023 г. |
| Опубликована в печати: | 8 дек. 2023 г. |
| Опубликована online: | 8 дек. 2023 г. |
Идентификаторы БД:
| Web of science: | WOS:001156272100002 |
| Scopus: | 2-s2.0-85178901683 |
| РИНЦ: | 56105700 |
| Chemical Abstracts: | 2023:2574155 |
| OpenAlex: | W4389488876 |
Цитирование в БД:
Пока нет цитирований