First-principle investigations of structural, electronic and thermodynamic properties of CdS1–x
Se
x
ternary alloys: (0.0 x 1.0)
The structural, electronic, the electron (hole) and valence effective masses and thermodynamic properties of binary II–VI semi-conducteurs CdS, CdSe and their ternary alloy CdS1–x
Se
x
in B3 (zinc-blende) phase are investigated using the
full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory (DFT). The exchange and correlation energy are described in the generalized gradient approximation (GGA) and local density approximation (LDA). The calculated results are in good agreement with other
theoretical and experimental results.
Keywords: ELECTRONIC AND EFFECTIVE MASSES PROPERTIES; FP-LMTO METHOD; STRUCTURAL PROPERTIES; TERNARY ALLOY; THERMODYNAMIC PROPERTIES
Document Type: Research Article
Publication date: 01 December 2014
- Materials Express is a peer-reviewed multidisciplinary journal reporting emerging researches on materials science, engineering, technology and biology. Cutting-edge researches on the synthesis, characterization, properties, and applications of a very wide range of materials are covered for broad readership; from physical sciences to life sciences. In particular, the journal aims to report advanced materials with interesting electronic, magnetic, optical, mechanical and catalytic properties for industrial applications.
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