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Using PP-APW method the electronic, optical and mechanical anisotropy of ZnRE 2 S 4  (RE = Er, Tm) olivine compounds was investigated. The calculated unit cell parameters are in good agreement compared to the experimental ones. In addition, the study of electronic properties reveals that ZnEr 2 S 4  and ZnTm 2 S 4  are semiconductors with a direct bandgap of about 2.37 eV and 2.35 eV, respectively. The optical constants such as refractive index, reflectivity, and absorption coefficient have been calculated and analyzed. These constants show a clear anisotropy in the UV region for both compounds caused by the different electron polarizability in  x −,  y − and  z −direction. Moreover, the elastic constants are estimated for the first time for ZnEr 2 S 4  and ZnTm 2 S 4  indicating that the compounds are mechanically stable and reveal ductility behavior. The direct bandgap, optical absorption, and mechanical stability make ZnEr 2 S 4  and ZnTm 2 S 4  promising candidates for optoelectronic application.

materials research express

DFT-investigation on anisotropy degree of electronic, optical, and mechanical properties of olivine ZnRE<sub>2</sub>S<sub>4</sub>(RE = Er, Tm) compounds

DFT-investigation on anisotropy degree of electronic, optical, and mechanical properties of olivine ZnRE2S4(RE = Er, Tm) compounds

DFT-investigation on anisotropy degree of electronic, optical, and mechanical properties of olivine ZnRE₂S₄(RE = Er, Tm) compounds