Bright future in optoelectronics, photovoltaics and thermoelectric using the double perovskites oxides BaSrMgB’O6 (B’=Te, W)

Herein, applying ab initio method via density functional theory (DFT), we present the calculated physical properties of double perovskites of the form AA’BB’O6 such as BaSrMgTeO6 and BaSrMgWO6. The global obtained results demonstrate that for both compounds the LDA approach accurately describes the band structure and optical properties. Indeed the obtained high absorption coefficient especialy in the ultraviolet region increases the potential for using these perovskites in optoelectronic applications. The thermoelectric parameters are calculated in terms of Seebeck coefficient (S), thermal and electrical conductivity without forget the figure of merit (ZT). Interesting results found concerning their electronic, optical, the thermoelectric parameters prove their future efficiency in transport applications, optoelectronics, solar cells and thermoelectricity.