Abstract
Lead-free perovskite solar cells (PSCs), such as the mixed-halide perovskites (MHPs) ones, are promising devices in order to overcome the inherent problems of instability and toxicity of the lead-based PSCs. This is the first study that reports on Ga-based lead-free mixed halide perovskites with a general formula of Cs3GaI6-xBrx for 0 ≤ x ≤ 6, investigated by CASTEP with norm-conserving and Vanderbilt ultrasoft pseudopotentials along the projector augmented wave (PAW) method (for core-level properties) in the framework of density functional theory (DFT). The role of Ga at the B position of the perovskite structure ABX3 was investigated. The effect of increasing of I concentration was thoroughly determined. The investigated compounds manifest good structural stability and have energy bandgaps close to the Shockley-Queisser limit of 1.34 eV. The bandgaps of Cs3GaI2Br4, Cs3GaI3Br3, Cs3GaI4Br2, and Cs3GaI5Br were calculated as 1.779, 1.615, 1.354, and 1.319 eV, respectively. The optical absorption coefficients of the investigated MHPs lie in the range of 104 per cm. Among the investigated materials, Cs3GaI4Br2 and Cs3GaI5Br are recommended for solar cells and other photovoltaic applications.
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