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 E-g 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.