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Crystal stability and photoelectric performance To further assess these 27 ABC 2 -type candidates, we performed formation energy calculations [54,55] based on total energies of fully optimized structures relative to their elemental reference phases, and computed their electronic band gaps using the PBE functional

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doi: 10.1016/j.ghir.2014.01.003 140 LiuHBravataDMOlkinIFriedlanderALiuVRobertsBet al