Abstract
First principles computations have been employed to study the structural, electronic, optical and transport properties of zintl AMg2Bi2 (A = Sr, Ba). With no imaginary frequency in the phonon dispersion spectra, the compounds are found to be dynamically stable. An indirect bandgap about 1.12 eV and 0.98 eV obtained for the investigated AMg2Bi2 (A = Sr, Ba). The optical nature of the AMg2Bi2 (A = Sr, Ba) has been investigated in the range 0–30 eV in respect of real, imaginary dielectric function, optical conductivity, refractive index, loss function and reflectivity. The transition of electron valence band maximum to conduction band minimum is confirmed by the presence of a significant absorption peak in the visible range. To determine the transport characteristics of studied AMg2Bi2 (A = Sr, Ba), the Seebeck coefficient, thermal as well as electrical conductivities, and figure of merit, have been analyzed employing the BoltzTrap code(ZT).The remarkable ZT values and estimated good optoelectronic characteristics indicate that compounds may hold promise for use in thermoelectric as well as optoelectronics device usages.
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