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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| Дата: | 2012 |
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| Автори: | , , , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
НТК «Інститут монокристалів» НАН України
2012
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| Назва видання: | Functional Materials |
| Теми: | |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/135364 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | 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. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| id |
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irk-123456789-1353642018-06-16T03:10:14Z Ti-derived intermediate band in MgH₂ Sheripov, U. Zhanabergenov, Zh. Uteniyazov, A. Ismailov, K. Karazhanov, S. Modeling and simulation 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. 2012 Article 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 http://dspace.nbuv.gov.ua/handle/123456789/135364 en Functional Materials НТК «Інститут монокристалів» НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| topic |
Modeling and simulation Modeling and simulation |
| spellingShingle |
Modeling and simulation Modeling and simulation Sheripov, U. Zhanabergenov, Zh. Uteniyazov, A. Ismailov, K. Karazhanov, S. Ti-derived intermediate band in MgH₂ 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. |
| format |
Article |
| author |
Sheripov, U. Zhanabergenov, Zh. Uteniyazov, A. Ismailov, K. Karazhanov, S. |
| author_facet |
Sheripov, U. Zhanabergenov, Zh. Uteniyazov, A. Ismailov, K. Karazhanov, S. |
| author_sort |
Sheripov, U. |
| title |
Ti-derived intermediate band in MgH₂ |
| title_short |
Ti-derived intermediate band in MgH₂ |
| 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_sort |
ti-derived intermediate band in mgh₂ |
| publisher |
НТК «Інститут монокристалів» НАН України |
| publishDate |
2012 |
| topic_facet |
Modeling and simulation |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/135364 |
| 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. |
| series |
Functional Materials |
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| first_indexed |
2023-10-18T21:11:43Z |
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2023-10-18T21:11:43Z |
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