Electronic and structural properties of II-VI ternary alloys and superlattices

M. H. Tsai, F. C. Peiris, Sang Hoon Lee, J. K. Furdyna

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Using a combination of first-principles molecular dynamics and conventional electronic-structure calculational methods, we examine the pronounced bowing phenomenon, which characterizes the direct energy gap. Eg Γ in ZnSe1-xTex alloys. The bowing of Eg Γ is found to be attributable to significant electronegativity difference between the two anions. We also examine the structure of sinusoidally modulated ZnSe1-xTex superlattices whose composition varies in the range of 0.25<x<0.75. We find an elongation of the Zn-Te bond and a contraction of the Zn-Se bond relative to those of the corresponding binary compounds. The elongation of the Zn-Te bond may explain the redshifts of Eg Γof 0.14 eV observed in the photoluminescence measurements on these supperlattices. We also study the electronic and structural properties of the Zn1-xBexSe and Zn1-xCdxSe alloys and find that in the Zn1-xBexSe alloys the Zn-Se bond length decreases slightly, while the Be-Se bond length increases by 10% relative to those of the binary compounds. This result suggests a softening of the Be-Se bond in the Zn1-xBexSe alloys. For Zn1-xCdxSe, the Zn-Se and Cd-Se bond lengths deviate from those of the respective binary compounds by not more than 2%. We also find that the direct band gap Eg Γ as a function of x bows down for both Zn1-xBexSe and Zn1-xCdxSe in agreement with experimental data.

Original languageEnglish
Article number235202
Pages (from-to)2352021-2352029
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number23
Publication statusPublished - 2002 Jun 15
Externally publishedYes

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Ternary alloys
ternary alloys
Superlattices
Electronic properties
superlattices
Structural properties
Bond length
Bending (forming)
electronics
elongation
Elongation
Energy gap
Electronegativity
bows
softening
contraction
Electronic structure
Anions
Molecular dynamics
Photoluminescence

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Electronic and structural properties of II-VI ternary alloys and superlattices. / Tsai, M. H.; Peiris, F. C.; Lee, Sang Hoon; Furdyna, J. K.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 65, No. 23, 235202, 15.06.2002, p. 2352021-2352029.

Research output: Contribution to journalArticle

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