“…Moreover, CrX 3 (X = I, Br, Cl) is usually synthesized with multilayers stacked together by vdW interactions. 6,9,14,[22][23][24][25][26][27][28]30,31,35,53,73,74 So the stacking-induced modifications of the properties need to be systemically discussed. Taking BL MoSSe as a reference, 11 six different stacking patterns (AA-II, AA-ClI, AA-ClCl, AB-ClI, AB-II and AB-ClCl) of BL Cr 2 Cl 3 I 3 are considered, and the optimized geometries are shown in Fig.…”