Stability and electronic structures of CuxTe

In this work, the authors study the stability and electronic properties of CuxTe as a function of the Cu∕Te ratio using first-principles calculations. They find that CuxTe shows bistability with energy minimum at x≈1.25 and x≈1.75. At low x, CuxTe is more stable in the tetragonal-based structures, w...

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Bibliographic Details
Published in:Applied physics letters 2007-08, Vol.91 (9)
Main Authors: Da Silva, Juarez L. F., Wei, Su-Huai, Zhou, Jie, Wu, Xuanzhi
Format: Article
Language:English
Subjects:
AUGMENTATION
Basic Sciences
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
DENSITY
DIFFUSION BARRIERS
ELECTRONIC STRUCTURE
ENERGY
FUNCTIONS
HOLES
IONIC CONDUCTIVITY
MATERIALS SCIENCE
SOLAR ENERGY
Solar Energy - Photovoltaics
STABILITY
WORK
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Summary:In this work, the authors study the stability and electronic properties of CuxTe as a function of the Cu∕Te ratio using first-principles calculations. They find that CuxTe shows bistability with energy minimum at x≈1.25 and x≈1.75. At low x, CuxTe is more stable in the tetragonal-based structures, whereas for x>1.47, it is more stable in the trigonal-based structures. The valence-band maximum of Cu2Te is found to be 0.7eV higher than that of CdTe, indicating that it can easily be doped p type. The Cu diffusion barriers and hole density decrease with increasing Cu concentration, indicating that for x∼2, ionic conductivity may play a role.
ISSN:0003-6951
1077-3118
DOI:10.1063/1.2775835