A new quaternary semiconductor compound (Ba₂Sb₄GeS₁₀): Ab initio study

Abstract

The newly synthesised Ba₂Sb₄GeS₁₀ 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 Ba₂Sb₄GeS₁₀ 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 Ba₂Sb₄GeS₁₀ 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.

Keywords:

• Ba₂Sb₄GeS₁₀
• ab initio
• electronic structure
• HSE functional
• lattice dynamics
• optical properties

Acknowledgements

The numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources) and Aksaray University, Science and Technology Application and Research Center.

Disclosure statement

No potential conflict of interest was reported by the authors.