Using the density functional theory, a first-principle approach, the structural, electronic, and optical properties of the double perovskites A2BX6 (A= Cs; B=Sn; X=Cl, Br, and I) were calculated. Calculated parameters lattice constants and band gaps agree with experimental and theoretical observations. The band gap of the A2BX6 compounds is within the optimal range for single-junction photovoltaic applications. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells
Wide band gap semiconductors such as TiO2, ZnO, and SnO2 etc., have attracted considerable research interest for their possible applications in emerging areas like Spintronics, photovoltaic and photocatalytic devices . Most important feature of doping is to achieve the room temperature ferromagnetism without altering the host semiconducting nature. SnO2 is one of the wide band gap semiconductor with rutile structure widely used in solar cells, transparent electrodes, gas sensors, LED, touch sensitive screens and transistors . Theoretical study was carried out in Mn doped rutile SnO2 using recently implemented Tran and Blaha's modified Becke-Johnson exchange potential model (TB-mBJ). The routine density functional theory calculations based on local density approximation (LDA) and generalized gradient approximation (GGA) underestimated the band gap of strongly correlated systems whereas TBmBJ exchange potential model was found to predict band structures and properties accurately.
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