Ti-derived intermediate band in MgH₂
This article deals with a study of electronic structure of Ti-doped MgH₂ by the first-principles calculations. We show that Ti impurity substituting Mg (TiMmg) forms an intermediate band in the band gap of MgH₂, which is partially filled with electrons. However, the intermediate bands are well local...
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| Veröffentlicht in: | Functional Materials |
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| Datum: | 2012 |
| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | Englisch |
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НТК «Інститут монокристалів» НАН України
2012
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| Online Zugang: | https://nasplib.isofts.kiev.ua/handle/123456789/135364 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Zitieren: | Ti-derived intermediate band in MgH₂ / U. Sheripov, Zh. Zhanabergenov, A. Uteniyazov, K. Ismailov, S. Karazhanov // Functional Materials. — 2012. — Т. 19, № 4. — С. 520-524. — Бібліогр.: 18 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862746814628757504 |
|---|---|
| author | Sheripov, U. Zhanabergenov, Zh. Uteniyazov, A. Ismailov, K. Karazhanov, S. |
| author_facet | Sheripov, U. Zhanabergenov, Zh. Uteniyazov, A. Ismailov, K. Karazhanov, S. |
| citation_txt | Ti-derived intermediate band in MgH₂ / U. Sheripov, Zh. Zhanabergenov, A. Uteniyazov, K. Ismailov, S. Karazhanov // Functional Materials. — 2012. — Т. 19, № 4. — С. 520-524. — Бібліогр.: 18 назв. — англ. |
| collection | DSpace DC |
| container_title | Functional Materials |
| description | This article deals with a study of electronic structure of Ti-doped MgH₂ by the first-principles calculations. We show that Ti impurity substituting Mg (TiMmg) forms an intermediate band in the band gap of MgH₂, which is partially filled with electrons. However, the intermediate bands are well localized around Ti impurity. So, the effective masses of electrons in this intermediate band can be said to be infinite, it means that the electrons in these bands are immobile, and MgH₂:Ti remains to be an insulator. The energy estimated from the topmost valence band (conduction band) to Fermi level is ≥ 2.8 eV. Since the band gap of MgH₂ is ~ 5.6 eV, the energy between the conduction band minimum and Fermi level is also 2.8 eV. So despite presence of the intermediate band MgH₂ remains to be transparent to the visible part of the solar spectra and slightly reflective to the infrared light with very low light absorption.
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| first_indexed | 2025-12-07T20:48:15Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-135364 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1027-5495 |
| language | English |
| last_indexed | 2025-12-07T20:48:15Z |
| publishDate | 2012 |
| publisher | НТК «Інститут монокристалів» НАН України |
| record_format | dspace |
| spelling | Sheripov, U. Zhanabergenov, Zh. Uteniyazov, A. Ismailov, K. Karazhanov, S. 2018-06-15T06:00:51Z 2018-06-15T06:00:51Z 2012 Ti-derived intermediate band in MgH₂ / U. Sheripov, Zh. Zhanabergenov, A. Uteniyazov, K. Ismailov, S. Karazhanov // Functional Materials. — 2012. — Т. 19, № 4. — С. 520-524. — Бібліогр.: 18 назв. — англ. 1027-5495 https://nasplib.isofts.kiev.ua/handle/123456789/135364 This article deals with a study of electronic structure of Ti-doped MgH₂ by the first-principles calculations. We show that Ti impurity substituting Mg (TiMmg) forms an intermediate band in the band gap of MgH₂, which is partially filled with electrons. However, the intermediate bands are well localized around Ti impurity. So, the effective masses of electrons in this intermediate band can be said to be infinite, it means that the electrons in these bands are immobile, and MgH₂:Ti remains to be an insulator. The energy estimated from the topmost valence band (conduction band) to Fermi level is ≥ 2.8 eV. Since the band gap of MgH₂ is ~ 5.6 eV, the energy between the conduction band minimum and Fermi level is also 2.8 eV. So despite presence of the intermediate band MgH₂ remains to be transparent to the visible part of the solar spectra and slightly reflective to the infrared light with very low light absorption. en НТК «Інститут монокристалів» НАН України Functional Materials Modeling and simulation Ti-derived intermediate band in MgH₂ Дослідження електронної структури MgH₂:Ti Article published earlier |
| spellingShingle | Ti-derived intermediate band in MgH₂ Sheripov, U. Zhanabergenov, Zh. Uteniyazov, A. Ismailov, K. Karazhanov, S. Modeling and simulation |
| title | Ti-derived intermediate band in MgH₂ |
| title_alt | Дослідження електронної структури MgH₂:Ti |
| title_full | Ti-derived intermediate band in MgH₂ |
| title_fullStr | Ti-derived intermediate band in MgH₂ |
| title_full_unstemmed | Ti-derived intermediate band in MgH₂ |
| title_short | Ti-derived intermediate band in MgH₂ |
| title_sort | ti-derived intermediate band in mgh₂ |
| topic | Modeling and simulation |
| topic_facet | Modeling and simulation |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/135364 |
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