Theoretical Investigation Of Structural Stabilities And Electronic Properties Of Sulfur Modified Diamond Nanocrystals

Carbon plays an important role in the semiconductor industry for its excellent electronic properties. Diamond nanostructures are known to be a promising candidate for various optoelectronics devices application. Based on the experimental and theoretical investigations, structural stability and electronic properties of diamond nanostructures are determined by the shape, size,and surface morphology.In this work, we have theoretically investigated the structural stabilities and electronic properties of Sulfur modified Diamond nanocrystals by Wang-Landau algorithm and the first-principles calculations. First, we study the structural stability of various shapes and sizes of sulfur modified hydrocarbon, including the chain, ring,and the cage of C10, C14, C18,and C22. We focus on the structures with the lower H/C ratio. Secondly, we study the structural stability of the larger diamond nanocrystals before and after sulfur modification, including the C26, C30, C34,and C38. Thus, we study the effect of the sulfur modification on the diamond. At last, we study various symmetrical diamond nanocrystals with sulfur modification, including tetrahedron, hexahedron, and octahedron.We also investigated the electronic properties of the sulfur modified diamond nanocrystals using the first-principles calculations. The calculated results show that the gap of the sulfur modified diamond nanocrystals has been significantly reduced. Sulfur modification would also affect the charge distribution of specific levels.