Elastic, electronic, optical and thermodynamic properties of Ba3Ca2Si2N6 semiconductor: First-principles predictions
Document Type
Article
Publication Date
7-15-2020
Abstract
In this paper, we present and discuss the results of first-principles calculations of the structural, electronic, optical, elastic and thermodynamic properties of the monoclinic quaternary nitride Ba3Ca2Si2N6. A comparison between the computed crystal structure parameters and the corresponding experimental counterparts shows a very good agreement between them. The elastic constants were evaluated numerically for the monocrystalline and polycrystalline Ba3Ca2Si2N6 using the strain-stress approach. The predicted elastic constants demonstrate that Ba3Ca2Si2N6 is soft, ductile and mechanically stable. Ba3Ca2Si2N6 shows a strong anisotropic behavior of the elastic and structural properties. The calculated band structure reveals a semiconductor character of Ba3Ca2Si2N6. The spectra of the macroscopic linear optical functions, namely the complex dielectric function, reflection coefficient, energy loss of electrons, absorption coefficient and complex refractive index, were calculated and discussed. The quasi-harmonic Debye model was used to explore the temperature and pressure dependencies of certain macroscopic physical parameters for Ba3Ca2Si2N6.
Keywords
Nitride semiconductor, First-principles study, Band structure, Optical spectra, Elastic properties, Pressure and temperature effects
Divisions
nanotechnology
Funders
King Saud University (RG-1440-106)
Publication Title
Physica B: Condensed Matter
Volume
589
Publisher
Elsevier
Publisher Location
RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS