Structural, electronic, optical, elastic and thermal properties of ZnXAs 2 (X=Si and Ge) chalcopyrite semiconductors

Sheetal Sharma and Ajay Singh Verma ()

The European Physical Journal B: Condensed Matter and Complex Systems, 2014, vol. 87, issue 7, 1-14

Abstract: We report first principles calculations of solid state properties of ZnSiAs 2 and ZnGeAs 2 chalcopyrite semiconductors. The structural properties are calculated using a Full Potential Linearized Augmented Plane Wave method (FP-LAPW) of the Density Functional Theory (DFT). A Generalized Gradient Approximation (GGA) scheme proposed by Wu and Cohen (WC) has been chosen to calculate electronic and optical properties. Optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients and optical conductivities were calculated for photon energies up to 30 eV. The elastic constants at equilibrium in tetragonal structure are also determined. Temperature effect on the volume, thermal expansion, heat capacity, Debye temperature, entropy, Grüneisen parameter and bulk modulus were calculated employing the quasi-harmonic Debye model at different temperatures and pressures and the silent results were interpreted. Finally using semi-empirical relation, we determined the hardness of the materials which attributed to different covalent bonding strengths. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2014

Keywords: Computational Methods (search for similar items in EconPapers)
Date: 2014
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://hdl.handle.net/10.1140/epjb/e2014-41097-2 (text/html)
Access to full text is restricted to subscribers.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:87:y:2014:i:7:p:1-14:10.1140/epjb/e2014-41097-2

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/e2014-41097-2

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().