First principles calculations of indium impurity-cadmium vacancy complex in CdTe

• Published in: Functional Materials
• Date: 2018
• Main Authors: Yuriychuk, I., Solodin, S., Fochuk, P.
• Format: Article
• Language: English
• Published: НТК «Інститут монокристалів» НАН України 2018
• Subjects: Characterization and properties
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/157170
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: 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.

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...