Yutong Li, Bowen Li, Haoyun Bai, Zhichao Yu, Chi Tat Kwok, Hui Pan
Recently, two-dimensional (2D) metal sulfide halides have attracted much attention due to their unique magnetic and electronic properties. In this work, we design a family of 2D MSXs (M = Ti, V, Mn, Fe, Co, and Ni, X = Br and I) and investigate their structural, mechanical, magnetic, and electronic properties based on first-principles calculations. We find that TiSI, VSBr, VSI, CoSI, NiSBr, and NiSI are kinetically, thermodynamically, and mechanically stable. Other 2D MSXs are unstable because MnSBr, MnSI, FeSBr, FeSI and CoSBr show significant imaginary phonon dispersions and TiSBr has a negative elastic constant ( C 44 )...
July 5, 2023: Physical Chemistry Chemical Physics: PCCP