Abstract
Design and synthesis of two-dimensional (2D) materials with robust intrinsic ferromagnetism is highly desirable due to their potential applications in spintronics devices. In this work, we identify a new 2D cobalt sulfide (Co2S2) material by using first-principles calculations and particle swarm optimization (PSO) global structure search. We show that the 2D Co2S2 is most stable in the litharge type tetragonal structure with space group of P4/nmm. The elastic constants, phonon spectrum, and molecular dynamics simulation confirm its mechanical, dynamical and thermal stability, respectively. It is also found that Co2S2 monolayer is a ferromagnetic metal with a Curie temperature up to 404 K. In addition, we propose a feasible procedure to synthesize the Co2S2 monolayer by chemically exfoliating from bulk TlCo2S2 phase.
Highlights
Design and synthesis of two-dimensional (2D) materials with robust intrinsic ferromagnetism is highly desirable due to their potential applications in spintronics devices
Recent theoretical and experimental studies have shown that many more 2D materials can be synthesized, such as hexagonal boron nitride (h-BN), transition-metal dichalcogenides (TMDs), metal oxides, phospherene, silicene, germanene, and stanene, and all are under intensive investigation for their potential applications in nanoelectronic and optoelectronic devices[2,3,4,5,6,7,8]
By means of density functional theory (DFT) computations and global minimum search using particle-swarm optimization (PSO) method, we predict a new 2D cobalt sulfide monolayer, namely Co2S2, in which one Co layer is sandwiched by two S layers
Summary
Design and synthesis of two-dimensional (2D) materials with robust intrinsic ferromagnetism is highly desirable due to their potential applications in spintronics devices. Recent theoretical and experimental studies have shown that many more 2D materials can be synthesized, such as hexagonal boron nitride (h-BN), transition-metal dichalcogenides (TMDs), metal oxides, phospherene, silicene, germanene, and stanene, and all are under intensive investigation for their potential applications in nanoelectronic and optoelectronic devices[2,3,4,5,6,7,8] Among those novel 2D materials, TMDs, TMDs, a honeycomb structure with single or few atomic layers, have attracted a lot of interest owing to their diverse electronic properties with semiconducting, metallic, or superconducting states[9,10,11,12]. Our finding greatly enriches the 2D families of transition metal sulfides
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