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First-principles Calculations of Energetic Properties of Vacancies, Mn-atomic Defects in CdTe

Published online by Cambridge University Press:  01 February 2011

Ghouti Merad ,
Benali Rerbal ,
Hafid Aourag  and
Joël Cibert
Ghouti Merad
Affiliation:
[email protected], LEPM, URMER, A. Belkaid University, BP 119, Tlemcen, 13000, Algeria, 00 213 43 21 58 87, 00 213 43 21 58 87
Benali Rerbal
Affiliation:
[email protected], LEPM, URMER, A. Belkaid University, BP 119, Tlemcen, 13000, Algeria
Hafid Aourag
Affiliation:
[email protected], LEPM, URMER, A. Belkaid University, BP 119, Tlemcen, 13000, Algeria
Joël Cibert
Affiliation:
[email protected], Laboratoire Louis Néel, CNRS, BP 166, Grenoble, 38042, France
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Abstract

An atomistic modelling based on density functional theory within the framework of the local density approximation is used to show the trends in the energetic properties of single and double defects in CdTe semiconductor, without phase transformation. A systematic study of vacancies, Mn substituting Cd atoms in a supercell structure consisting of 16-atoms is presented. The changes of structural properties and lattice parameters due to the addition of Mn-atomic type defects in CdTe matrix are compared, and the number of vacancies is also determined from the total energy calculations.

Keywords

CdTeMn
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 959: Symposium M – Quantum Dots—Growth, Behavior and Applications , 2006 , 0959-M17-01
Copyright
Copyright © Materials Research Society 2007

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