Fig. 4: Structures for VCd in the CdSexTe1−x alloys.
From: Machine-learning structural reconstructions for accelerated point defect calculations
a Inequivalent defect environments for two of the CdSexTe1−x alloys (x = 0.5, 0.8). b Examples of the ground state configurations only identified through the finer MLFF+DFT search. These reconstructions are driven by either forming a dimer (e.g. Te–Te bond formation), forming a more favourable anion–anion bond (Te–Te instead of Se–Te; Se–Te instead of Se–Se) or forming the same type of anion bond (Se-Se) but breaking weaker anion-cation bonds between the defect nearest neighbours and the defect next nearest neighbours.
