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...
Saved in:
| Date: | 2012 |
|---|---|
| Main Authors: | , , , , |
| Format: | Article |
| Language: | English |
| Published: |
НТК «Інститут монокристалів» НАН України
2012
|
| Series: | Functional Materials |
| Subjects: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | 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. |
Institution
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Summary: | 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. |
|---|