Fig. 3: The NSGA-II/MOBO screening result targeting HOIPs for LED applications.
From: Discovery of Pb-free hybrid organic–inorganic 2D perovskites using a stepwise optimization strategy
a The numbers of HOIP candidates exhibiting 1.83 < GGA_Eg < 2.13 eV and me/h < mo. b The number of promising entries simultaneously fulfilling the above conditions. c The band gap and effective mass objective functions averaged from the first Pareto frontier are plotted as a function of the NSGA-II/MOBO round. Note that the band gap objective function does not represent the pristine band gap itself, and the effective mass objective function is the maximum effective mass out of electron and hole masses. d The EHVI is plotted as a function of the MOBO round. The increasing trend is indicative of a certain degree of intended evolution. e Pareto-sorted entries were collected from the top three Pareto frontiers of each generation for the NSGA-II/MOBO iteration (the MOBO-nominated entries are separately marked as pentacles).
