Growth optimization and DFT investigation of doping effect on properties of VS 2 monolayer crystals

The vanadium disulfide (VS 2 ) material, a prominent member of the two-dimensional materials family, has great potential to bridge the performance gap between current performance and contemporary energy storage device needs. Here, we report the optimization of the growth temperature of VS 2 monolayer crystals using a chemical vapor deposition system. It is also found the crystal size increases with the increase of growth temperature up to 770 °C. Further increasing of growth temperature resulted in a reduction of crystal size. The atomic force microscopy measurement demonstrated the growth of monolayer thick VS 2 crystal. Raman spectra revealed the formation of H-phase monolayer high-quality VS 2 crystals. To understand the precise impact of doping on electronic properties, the substitutional doping of VS 2 monolayer with chromium, molybdenum, and tungsten was also examined using density functional theory. The VS 2 monolayer exhibits an indirect energy band gap that decreases after chromium doping of the VS 2 lattice and vanishes after molybdenum and tungsten doping. Finally, it is found that tungsten-doped VS 2 monolayer exhibits strong metallic character and other exceptional properties, making it suitable for electrodes of various energy storage devices. Graphical abstract