Tuning the electronic and optical properties of the sphalerite by adsorbing halogen and alkali metals

Abstract TThe electronic and optical properties of sphalerite (ZnS) are modulated by adsorbing alkali metals (Li, Na, K, Rb, Cs) and halogen (F, Cl, Br, I, At). Simulations based on density‐functional theory are used to study the electronic and optical properties of pristine sphalerite and alkali‐halogen adsorbed sphalerite structures. The results suggest that pristine sphalerite has high absorption in several portions of ultraviolet (UV) region (λ < 250 nm) and negligible absorption in the visible and IR region. The alkali‐halogen adsorbed structure of sphalerite results into red‐shift phenomenon in which an increase in absorption coefficient with wavelength is observed or spectrum shifting towards the red end is observed. Strong absorption for both alkali and halogen adsorbed nanostructures is found throughout the visible zone (~410 to 780 nm) of the spectrum. Bromine adsorbed sphalerite structure results in highest value of absorption in visible region in comparison to other alkali and halogen adsorbed structures. This shift in absorption peaks from UV region to desired visible region range is beneficial for optoelectronic applications and in fabrication of optoelectronics devices such as LED, ARC, solar cells, CRTs and sensors