A new quaternary semiconductor compound (Ba sub(2)Sb sub(4)GeS sub( 10)): Ab initio study

The newly synthesised Ba sub(2)Sb sub(4)GeS sub(1 0) compound is notable because of the interesting features of the quaternary Sb-containing materials. The first principle method has been used to determine the physical properties of this compound. In particular, the electronic structure has been ana...

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Bibliographic Details
Published in:Philosophical magazine (Abingdon, England) England), 2017-03, Vol.97 (8), p.549-560
Main Authors: Ozisik, Havva Bogaz, Ozisik, Haci, Deligoz, Engin
Format: Article
Language:English
Subjects:
Elastic constants
Mathematical analysis
Mechanical properties
Optical properties
Physical properties
Semiconductors
Thermal conductivity
Vickers hardness
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Summary:The newly synthesised Ba sub(2)Sb sub(4)GeS sub(1 0) compound is notable because of the interesting features of the quaternary Sb-containing materials. The first principle method has been used to determine the physical properties of this compound. In particular, the electronic structure has been analysed using both conventional GGA-PBE and HSE06 functional. The values of the band gap for PBE and HSE06 calculations were 1.324 and 1.84 eV, respectively. The calculated elastic constants were used to predict polycrystalline mechanical properties. The estimated Vickers hardness (2.7 GPa) values show that Ba sub(2)Sb sub(4)GeS sub(1 0) is soft matter. Moreover, the vibrational properties of the compound have been studied. The calculation of the elastic constants and phonon dispersion curves indicates that the Ba sub(2)Sb sub(4)GeS sub(1 0) compound is stable both mechanically and dynamically. Furthermore, the minimum thermal conductivity and optical properties, such as dielectric functions and energy loss function, have also been discussed in detail in this paper.
ISSN:1478-6435
1478-6443
DOI:10.1080/14786435.2016.1269967