First principles calculations of indium impurity-cadmium vacancy complex in CdTe
First principles calculations are used to study stability of the complex formed by indium impurity and cadmium vacancy in CdTe. Formation energies and transition energy levels of the cadmium vacancy, indium impurity and their complex in different charge states are calculated using supercell method w...
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| Veröffentlicht in: | Functional Materials |
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| Datum: | 2018 |
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | Englisch |
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НТК «Інститут монокристалів» НАН України
2018
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| Online Zugang: | https://nasplib.isofts.kiev.ua/handle/123456789/157170 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Zitieren: | First principles calculations of indium impurity-cadmium vacancy complex in CdTe / I. Yuriychuk, S. Solodin, P. Fochuk // Functional Materials. — 2018. — Т. 25, № 3. — С. 568-573. — Бібліогр.: 17 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862636857996607488 |
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| author | Yuriychuk, I. Solodin, S. Fochuk, P. |
| author_facet | Yuriychuk, I. Solodin, S. Fochuk, P. |
| citation_txt | First principles calculations of indium impurity-cadmium vacancy complex in CdTe / I. Yuriychuk, S. Solodin, P. Fochuk // Functional Materials. — 2018. — Т. 25, № 3. — С. 568-573. — Бібліогр.: 17 назв. — англ. |
| collection | DSpace DC |
| container_title | Functional Materials |
| description | First principles calculations are used to study stability of the complex formed by indium impurity and cadmium vacancy in CdTe. Formation energies and transition energy levels of the cadmium vacancy, indium impurity and their complex in different charge states are calculated using supercell method within density functional theory in the local density approximation. From the analysis of binding energy of the complex it is found that formation of the complex is favorable and the neutral and single charged states of the complex are stable. The studies of the formation energy as a function of the Fermi level show that interaction between the shallow indium impurity and cadmium vacancy results in the Fermi level pinning near the middle of the semiconductor band gap and leads to the formation of semi-insulating material.
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| first_indexed | 2025-11-30T22:08:56Z |
| format | Article |
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| id | nasplib_isofts_kiev_ua-123456789-157170 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1027-5495 |
| language | English |
| last_indexed | 2025-11-30T22:08:56Z |
| publishDate | 2018 |
| publisher | НТК «Інститут монокристалів» НАН України |
| record_format | dspace |
| spelling | Yuriychuk, I. Solodin, S. Fochuk, P. 2019-06-19T16:44:23Z 2019-06-19T16:44:23Z 2018 First principles calculations of indium impurity-cadmium vacancy complex in CdTe / I. Yuriychuk, S. Solodin, P. Fochuk // Functional Materials. — 2018. — Т. 25, № 3. — С. 568-573. — Бібліогр.: 17 назв. — англ. 1027-5495 DOI:https://doi.org/10.15407/fm25.03.568 https://nasplib.isofts.kiev.ua/handle/123456789/157170 First principles calculations are used to study stability of the complex formed by indium impurity and cadmium vacancy in CdTe. Formation energies and transition energy levels of the cadmium vacancy, indium impurity and their complex in different charge states are calculated using supercell method within density functional theory in the local density approximation. From the analysis of binding energy of the complex it is found that formation of the complex is favorable and the neutral and single charged states of the complex are stable. The studies of the formation energy as a function of the Fermi level show that interaction between the shallow indium impurity and cadmium vacancy results in the Fermi level pinning near the middle of the semiconductor band gap and leads to the formation of semi-insulating material. en НТК «Інститут монокристалів» НАН України Functional Materials Characterization and properties First principles calculations of indium impurity-cadmium vacancy complex in CdTe Article published earlier |
| spellingShingle | First principles calculations of indium impurity-cadmium vacancy complex in CdTe Yuriychuk, I. Solodin, S. Fochuk, P. Characterization and properties |
| title | First principles calculations of indium impurity-cadmium vacancy complex in CdTe |
| title_full | First principles calculations of indium impurity-cadmium vacancy complex in CdTe |
| title_fullStr | First principles calculations of indium impurity-cadmium vacancy complex in CdTe |
| title_full_unstemmed | First principles calculations of indium impurity-cadmium vacancy complex in CdTe |
| title_short | First principles calculations of indium impurity-cadmium vacancy complex in CdTe |
| title_sort | first principles calculations of indium impurity-cadmium vacancy complex in cdte |
| topic | Characterization and properties |
| topic_facet | Characterization and properties |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/157170 |
| work_keys_str_mv | AT yuriychuki firstprinciplescalculationsofindiumimpuritycadmiumvacancycomplexincdte AT solodins firstprinciplescalculationsofindiumimpuritycadmiumvacancycomplexincdte AT fochukp firstprinciplescalculationsofindiumimpuritycadmiumvacancycomplexincdte |