Abstract
The structural, elastic, electronic and optical properties of K2CuBiX6 (X = Br, Cl) are studied by the first principle calculation in this paper. Their structural and thermodynamic stabilities are guaranteed by the formation energy, binding energy and Born-Huang criterion. The results of elastic constants show that the two materials are ductile and can be applied in foldable optoelectronic devices. Besides, The calculated bandgap values are 1.03 eV and 1.44 eV for K2CuBiBr6 and K2CuBiCl6, respectively, which is just in the ideal energy gap range of semiconductors. K2CuBiX6 has very small effective mass advantageous to carrier transport. In addition, the optical properties analysis shows that K2CuBiX6 has excellent light absorption properties in ultraviolet–visible wavelength. Due to their suitable bandgaps and good light absorption, K2CuBiX6 has a promising application in solar cells and other optoelectronic devices.
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