Novel SnSxSe1−x nanocrystals with tunable band gap: experimental and first-principles calculations

In this paper, the structural and electronic properties of ternary SnSxSe1−x semiconductor nanocrystals were systematically investigated through both experimental and computational methods. It reveals that the Eg can be modulated from 0.92 to 1.24 eV in an intrinsic linear variation by controlling the ratio of S/(S + Se). The varying tendency of band gap was also verified via first-principles calculations and analyzed by the density of states (DOS) curves.